 Entering Gaussian System, Link 0=g09
 Input=val_RS_H_Neu_CuCl_H2O.com
 Output=val_RS_H_Neu_CuCl_H2O.log
 Initial command:
 /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1.exe "/gpfs/scratch/acf6/Gau-14499.inp" -scrdir="/gpfs/scratch/acf6/"
 Entering Link 1 = /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1.exe PID=     14500.
  
 Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013,
            Gaussian, Inc.  All Rights Reserved.
  
 This is part of the Gaussian(R) 09 program.  It is based on
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 the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.),
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 Carnegie Mellon University). Gaussian is a federally registered
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 Warning -- This program may not be used in any manner that
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 Cite this work as:
 Gaussian 09, Revision D.01,
 M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, 
 M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, 
 G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, 
 A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, 
 M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, 
 Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., 
 J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, 
 K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, 
 K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, 
 M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, 
 V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, 
 O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, 
 R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, 
 P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, 
 O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, 
 and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013.
 
 ******************************************
 Gaussian 09:  ES64L-G09RevD.01 24-Apr-2013
                 2-Apr-2021 
 ******************************************
 %nproc=16
 Will use up to   16 processors via shared memory.
 %mem=32GB
 ----------------------------------------------------------------------
 #P BHandHLYP/6-311++G(d,p) OPT=(modredundant,CalcAll) Int=(Grid=UltraF
 ine) CPHF=(Grid=Fine) SCRF=PCM
 ----------------------------------------------------------------------
 1/10=4,14=-1,18=120,19=15,26=4,38=1/1,3;
 2/9=110,12=2,17=6,18=5,40=1/2;
 3/5=4,6=6,7=1111,11=2,16=1,25=1,30=1,70=2201,71=2,72=1,74=-3,75=-5,140=1/1,2,3;
 4//1;
 5/5=2,38=5,96=4/2;
 8/6=4,10=90,11=11/1;
 11/6=1,8=1,9=11,15=111,16=1/1,2,10;
 10/6=1,60=4/2;
 6/7=2,8=2,9=2,10=2,18=1,28=1/1;
 7/10=1,25=1/1,2,3,16;
 1/10=4,14=-1,18=20,19=15,26=4/3(3);
 2/9=110/2;
 7/8=1,9=1,25=1,44=-1/16;
 99//99;
 2/9=110/2;
 3/5=4,6=6,7=1111,11=2,16=1,25=1,30=1,70=2205,71=2,74=-3,75=-5,140=1/1,2,3;
 4/5=5,16=3,69=1/1;
 5/5=2,38=5,96=4/2;
 8/6=4,10=90,11=11/1;
 11/6=1,8=1,9=11,15=111,16=1/1,2,10;
 10/6=1,60=4/2;
 7/10=1,25=1/1,2,3,16;
 1/10=4,14=-1,18=20,19=15,26=4/3(-8);
 2/9=110/2;
 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1;
 7/8=1,9=1,25=1,44=-1/16;
 99//99;
 Leave Link    1 at Fri Apr  2 12:26:33 2021, MaxMem=  4294967296 cpu:         1.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l101.exe)
 -------------------------------
 Valine_RS_H_Neu_CuCl_H2O_nodisp
 -------------------------------
 Symbolic Z-matrix:
 Charge =  2 Multiplicity = 2
 C                     4.64406   1.28949   1.5478 
 C                     4.02033  -0.04902   1.16979 
 H                     3.937     2.10975   1.49282 
 H                     5.4906    1.52801   0.91052 
 H                     5.00129   1.23557   2.57066 
 C                     5.00568  -1.17961   1.45608 
 H                     5.92148  -1.04054   0.88769 
 H                     4.61151  -2.16223   1.21798 
 H                     5.26157  -1.18221   2.51025 
 C                     3.55511  -0.13116  -0.30592 
 H                     3.13099  -0.19359   1.7786 
 C                     2.80201   1.10591  -0.73509 
 N                     2.64845  -1.2639   -0.49583 
 H                     4.43227  -0.20033  -0.94276 
 H                     2.83036  -1.98732   0.17848 
 H                     2.77556  -1.67989  -1.40445 
 O                     1.58541   1.17306  -0.75203 
 O                     3.5474    2.10369  -1.09839 
 H                     3.00733   2.86153  -1.33947 
 C                    -3.85136   0.64755  -0.39433 
 C                    -4.58445   0.43713   0.94136 
 C                    -5.88402  -0.33535   0.74118 
 H                    -6.49057   0.09703  -0.0485 
 H                    -6.46155  -0.30983   1.65824 
 H                    -5.71173  -1.38412   0.51107 
 C                    -3.70828  -0.19334   2.01779 
 H                    -4.84319   1.44263   1.25787 
 H                    -4.27524  -0.27603   2.93831 
 H                    -2.82871   0.40657   2.23021 
 H                    -3.38124  -1.19383   1.74883 
 H                    -4.51457   1.16192  -1.07993 
 Cu                    0.51986  -0.52378  -0.41982 
 Cl                   -0.86137  -2.30884  -0.0785 
 O                     0.32955  -0.6519   -2.44696 
 O                     0.51317  -0.04364   1.5594 
 H                     0.00226  -0.62883   2.11649 
 H                     0.29762   0.85323   1.8104 
 H                    -0.27098  -1.31127  -2.78975 
 H                     0.21586   0.14382  -2.96357 
 N                    -3.46908  -0.63327  -1.05275 
 C                    -2.59557   1.47724  -0.25531 
 O                    -2.86164   2.68363   0.17865 
 O                    -1.49787   1.07114  -0.51326 
 H                    -2.697    -1.12423  -0.58271 
 H                    -4.26017  -1.26552  -1.09838 
 H                    -3.16616  -0.47344  -2.00702 
 H                    -2.05196   3.19225   0.26804 
 
 Add virtual bond connecting atoms H44        and Cl33       Dist= 4.24D+00.
 The following ModRedundant input section has been read:
 
 NAtoms=     47 NQM=       47 NQMF=       0 NMMI=      0 NMMIF=      0
                NMic=       0 NMicF=      0.
                    Isotopes and Nuclear Properties:
 (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM)
  in nuclear magnetons)

  Atom         1           2           3           4           5           6           7           8           9          10
 IAtWgt=          12          12           1           1           1          12           1           1           1          12
 AtmWgt=  12.0000000  12.0000000   1.0078250   1.0078250   1.0078250  12.0000000   1.0078250   1.0078250   1.0078250  12.0000000
 NucSpn=           0           0           1           1           1           0           1           1           1           0
 AtZEff=   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000
 NQMom=    0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000
 NMagM=    0.0000000   0.0000000   2.7928460   2.7928460   2.7928460   0.0000000   2.7928460   2.7928460   2.7928460   0.0000000
 AtZNuc=   6.0000000   6.0000000   1.0000000   1.0000000   1.0000000   6.0000000   1.0000000   1.0000000   1.0000000   6.0000000

  Atom        11          12          13          14          15          16          17          18          19          20
 IAtWgt=           1          12          14           1           1           1          16          16           1          12
 AtmWgt=   1.0078250  12.0000000  14.0030740   1.0078250   1.0078250   1.0078250  15.9949146  15.9949146   1.0078250  12.0000000
 NucSpn=           1           0           2           1           1           1           0           0           1           0
 AtZEff=   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000
 NQMom=    0.0000000   0.0000000   2.0440000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000
 NMagM=    2.7928460   0.0000000   0.4037610   2.7928460   2.7928460   2.7928460   0.0000000   0.0000000   2.7928460   0.0000000
 AtZNuc=   1.0000000   6.0000000   7.0000000   1.0000000   1.0000000   1.0000000   8.0000000   8.0000000   1.0000000   6.0000000

  Atom        21          22          23          24          25          26          27          28          29          30
 IAtWgt=          12          12           1           1           1          12           1           1           1           1
 AtmWgt=  12.0000000  12.0000000   1.0078250   1.0078250   1.0078250  12.0000000   1.0078250   1.0078250   1.0078250   1.0078250
 NucSpn=           0           0           1           1           1           0           1           1           1           1
 AtZEff=   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000
 NQMom=    0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000
 NMagM=    0.0000000   0.0000000   2.7928460   2.7928460   2.7928460   0.0000000   2.7928460   2.7928460   2.7928460   2.7928460
 AtZNuc=   6.0000000   6.0000000   1.0000000   1.0000000   1.0000000   6.0000000   1.0000000   1.0000000   1.0000000   1.0000000

  Atom        31          32          33          34          35          36          37          38          39          40
 IAtWgt=           1          63          35          16          16           1           1           1           1          14
 AtmWgt=   1.0078250  62.9295992  34.9688527  15.9949146  15.9949146   1.0078250   1.0078250   1.0078250   1.0078250  14.0030740
 NucSpn=           1           3           3           0           0           1           1           1           1           2
 AtZEff=   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000
 NQMom=    0.0000000 -22.0000000  -8.1650000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   2.0440000
 NMagM=    2.7928460   2.2233000   0.8218740   0.0000000   0.0000000   2.7928460   2.7928460   2.7928460   2.7928460   0.4037610
 AtZNuc=   1.0000000  29.0000000  17.0000000   8.0000000   8.0000000   1.0000000   1.0000000   1.0000000   1.0000000   7.0000000

  Atom        41          42          43          44          45          46          47
 IAtWgt=          12          16          16           1           1           1           1
 AtmWgt=  12.0000000  15.9949146  15.9949146   1.0078250   1.0078250   1.0078250   1.0078250
 NucSpn=           0           0           0           1           1           1           1
 AtZEff=   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000
 NQMom=    0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000
 NMagM=    0.0000000   0.0000000   0.0000000   2.7928460   2.7928460   2.7928460   2.7928460
 AtZNuc=   6.0000000   8.0000000   8.0000000   1.0000000   1.0000000   1.0000000   1.0000000
 Leave Link  101 at Fri Apr  2 12:26:34 2021, MaxMem=  4294967296 cpu:         3.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Initialization pass.
                           ----------------------------
                           !    Initial Parameters    !
                           ! (Angstroms and Degrees)  !
 --------------------------                            --------------------------
 ! Name  Definition              Value          Derivative Info.                !
 --------------------------------------------------------------------------------
 ! R1    R(1,2)                  1.5243         calculate D2E/DX2 analytically  !
 ! R2    R(1,3)                  1.0843         calculate D2E/DX2 analytically  !
 ! R3    R(1,4)                  1.0861         calculate D2E/DX2 analytically  !
 ! R4    R(1,5)                  1.0848         calculate D2E/DX2 analytically  !
 ! R5    R(2,6)                  1.5268         calculate D2E/DX2 analytically  !
 ! R6    R(2,10)                 1.5495         calculate D2E/DX2 analytically  !
 ! R7    R(2,11)                 1.0874         calculate D2E/DX2 analytically  !
 ! R8    R(6,7)                  1.0868         calculate D2E/DX2 analytically  !
 ! R9    R(6,8)                  1.0852         calculate D2E/DX2 analytically  !
 ! R10   R(6,9)                  1.0848         calculate D2E/DX2 analytically  !
 ! R11   R(10,12)                1.5105         calculate D2E/DX2 analytically  !
 ! R12   R(10,13)                1.4633         calculate D2E/DX2 analytically  !
 ! R13   R(10,14)                1.0862         calculate D2E/DX2 analytically  !
 ! R14   R(12,17)                1.2186         calculate D2E/DX2 analytically  !
 ! R15   R(12,18)                1.2974         calculate D2E/DX2 analytically  !
 ! R16   R(13,15)                1.0055         calculate D2E/DX2 analytically  !
 ! R17   R(13,16)                1.0074         calculate D2E/DX2 analytically  !
 ! R18   R(17,32)                2.031          calculate D2E/DX2 analytically  !
 ! R19   R(18,19)                0.9613         calculate D2E/DX2 analytically  !
 ! R20   R(20,21)                1.5381         calculate D2E/DX2 analytically  !
 ! R21   R(20,31)                1.0837         calculate D2E/DX2 analytically  !
 ! R22   R(20,40)                1.49           calculate D2E/DX2 analytically  !
 ! R23   R(20,41)                1.5115         calculate D2E/DX2 analytically  !
 ! R24   R(21,22)                1.525          calculate D2E/DX2 analytically  !
 ! R25   R(21,26)                1.5244         calculate D2E/DX2 analytically  !
 ! R26   R(21,27)                1.0854         calculate D2E/DX2 analytically  !
 ! R27   R(22,23)                1.0856         calculate D2E/DX2 analytically  !
 ! R28   R(22,24)                1.0841         calculate D2E/DX2 analytically  !
 ! R29   R(22,25)                1.0874         calculate D2E/DX2 analytically  !
 ! R30   R(26,28)                1.0843         calculate D2E/DX2 analytically  !
 ! R31   R(26,29)                1.0857         calculate D2E/DX2 analytically  !
 ! R32   R(26,30)                1.0864         calculate D2E/DX2 analytically  !
 ! R33   R(32,33)                2.2827         calculate D2E/DX2 analytically  !
 ! R34   R(32,34)                2.0401         calculate D2E/DX2 analytically  !
 ! R35   R(32,35)                2.0366         calculate D2E/DX2 analytically  !
 ! R36   R(33,44)                2.2421         calculate D2E/DX2 analytically  !
 ! R37   R(34,38)                0.9555         calculate D2E/DX2 analytically  !
 ! R38   R(34,39)                0.9555         calculate D2E/DX2 analytically  !
 ! R39   R(35,36)                0.9559         calculate D2E/DX2 analytically  !
 ! R40   R(35,37)                0.956          calculate D2E/DX2 analytically  !
 ! R41   R(40,44)                1.0286         calculate D2E/DX2 analytically  !
 ! R42   R(40,45)                1.0137         calculate D2E/DX2 analytically  !
 ! R43   R(40,46)                1.0139         calculate D2E/DX2 analytically  !
 ! R44   R(41,42)                1.3094         calculate D2E/DX2 analytically  !
 ! R45   R(41,43)                1.1985         calculate D2E/DX2 analytically  !
 ! R46   R(42,47)                0.9603         calculate D2E/DX2 analytically  !
 ! A1    A(2,1,3)              112.6354         calculate D2E/DX2 analytically  !
 ! A2    A(2,1,4)              111.4854         calculate D2E/DX2 analytically  !
 ! A3    A(2,1,5)              108.9609         calculate D2E/DX2 analytically  !
 ! A4    A(3,1,4)              108.2018         calculate D2E/DX2 analytically  !
 ! A5    A(3,1,5)              107.4659         calculate D2E/DX2 analytically  !
 ! A6    A(4,1,5)              107.9086         calculate D2E/DX2 analytically  !
 ! A7    A(1,2,6)              109.856          calculate D2E/DX2 analytically  !
 ! A8    A(1,2,10)             113.9273         calculate D2E/DX2 analytically  !
 ! A9    A(1,2,11)             108.2133         calculate D2E/DX2 analytically  !
 ! A10   A(6,2,10)             109.4569         calculate D2E/DX2 analytically  !
 ! A11   A(6,2,11)             108.9285         calculate D2E/DX2 analytically  !
 ! A12   A(10,2,11)            106.2969         calculate D2E/DX2 analytically  !
 ! A13   A(2,6,7)              110.5492         calculate D2E/DX2 analytically  !
 ! A14   A(2,6,8)              113.2628         calculate D2E/DX2 analytically  !
 ! A15   A(2,6,9)              109.6476         calculate D2E/DX2 analytically  !
 ! A16   A(7,6,8)              107.8902         calculate D2E/DX2 analytically  !
 ! A17   A(7,6,9)              108.0462         calculate D2E/DX2 analytically  !
 ! A18   A(8,6,9)              107.2612         calculate D2E/DX2 analytically  !
 ! A19   A(2,10,12)            112.1402         calculate D2E/DX2 analytically  !
 ! A20   A(2,10,13)            110.5283         calculate D2E/DX2 analytically  !
 ! A21   A(2,10,14)            108.6215         calculate D2E/DX2 analytically  !
 ! A22   A(12,10,13)           106.7489         calculate D2E/DX2 analytically  !
 ! A23   A(12,10,14)           106.7504         calculate D2E/DX2 analytically  !
 ! A24   A(13,10,14)           112.0229         calculate D2E/DX2 analytically  !
 ! A25   A(10,12,17)           123.1511         calculate D2E/DX2 analytically  !
 ! A26   A(10,12,18)           115.0218         calculate D2E/DX2 analytically  !
 ! A27   A(17,12,18)           121.8255         calculate D2E/DX2 analytically  !
 ! A28   A(10,13,15)           110.965          calculate D2E/DX2 analytically  !
 ! A29   A(10,13,16)           111.0109         calculate D2E/DX2 analytically  !
 ! A30   A(15,13,16)           106.5557         calculate D2E/DX2 analytically  !
 ! A31   A(12,17,32)           118.3902         calculate D2E/DX2 analytically  !
 ! A32   A(12,18,19)           110.7166         calculate D2E/DX2 analytically  !
 ! A33   A(21,20,31)           108.8214         calculate D2E/DX2 analytically  !
 ! A34   A(21,20,40)           112.8562         calculate D2E/DX2 analytically  !
 ! A35   A(21,20,41)           113.0296         calculate D2E/DX2 analytically  !
 ! A36   A(31,20,40)           106.5856         calculate D2E/DX2 analytically  !
 ! A37   A(31,20,41)           107.8239         calculate D2E/DX2 analytically  !
 ! A38   A(40,20,41)           107.4173         calculate D2E/DX2 analytically  !
 ! A39   A(20,21,22)           111.1906         calculate D2E/DX2 analytically  !
 ! A40   A(20,21,26)           113.3178         calculate D2E/DX2 analytically  !
 ! A41   A(20,21,27)           103.8928         calculate D2E/DX2 analytically  !
 ! A42   A(22,21,26)           111.8994         calculate D2E/DX2 analytically  !
 ! A43   A(22,21,27)           107.7211         calculate D2E/DX2 analytically  !
 ! A44   A(26,21,27)           108.3144         calculate D2E/DX2 analytically  !
 ! A45   A(21,22,23)           111.7074         calculate D2E/DX2 analytically  !
 ! A46   A(21,22,24)           109.331          calculate D2E/DX2 analytically  !
 ! A47   A(21,22,25)           112.4136         calculate D2E/DX2 analytically  !
 ! A48   A(23,22,24)           107.9585         calculate D2E/DX2 analytically  !
 ! A49   A(23,22,25)           108.5858         calculate D2E/DX2 analytically  !
 ! A50   A(24,22,25)           106.6257         calculate D2E/DX2 analytically  !
 ! A51   A(21,26,28)           109.2981         calculate D2E/DX2 analytically  !
 ! A52   A(21,26,29)           112.0411         calculate D2E/DX2 analytically  !
 ! A53   A(21,26,30)           112.2765         calculate D2E/DX2 analytically  !
 ! A54   A(28,26,29)           107.4378         calculate D2E/DX2 analytically  !
 ! A55   A(28,26,30)           107.2989         calculate D2E/DX2 analytically  !
 ! A56   A(29,26,30)           108.2664         calculate D2E/DX2 analytically  !
 ! A57   A(17,32,34)            86.4957         calculate D2E/DX2 analytically  !
 ! A58   A(17,32,35)            87.921          calculate D2E/DX2 analytically  !
 ! A59   A(33,32,34)            92.4655         calculate D2E/DX2 analytically  !
 ! A60   A(33,32,35)            92.124          calculate D2E/DX2 analytically  !
 ! A61   A(32,33,44)            92.7855         calculate D2E/DX2 analytically  !
 ! A62   A(32,34,38)           117.2882         calculate D2E/DX2 analytically  !
 ! A63   A(32,34,39)           119.7384         calculate D2E/DX2 analytically  !
 ! A64   A(38,34,39)           107.8152         calculate D2E/DX2 analytically  !
 ! A65   A(32,35,36)           115.0735         calculate D2E/DX2 analytically  !
 ! A66   A(32,35,37)           118.4953         calculate D2E/DX2 analytically  !
 ! A67   A(36,35,37)           107.5049         calculate D2E/DX2 analytically  !
 ! A68   A(20,40,44)           113.6367         calculate D2E/DX2 analytically  !
 ! A69   A(20,40,45)           110.8425         calculate D2E/DX2 analytically  !
 ! A70   A(20,40,46)           110.9197         calculate D2E/DX2 analytically  !
 ! A71   A(44,40,45)           107.9763         calculate D2E/DX2 analytically  !
 ! A72   A(44,40,46)           106.3247         calculate D2E/DX2 analytically  !
 ! A73   A(45,40,46)           106.8039         calculate D2E/DX2 analytically  !
 ! A74   A(20,41,42)           111.5549         calculate D2E/DX2 analytically  !
 ! A75   A(20,41,43)           123.7207         calculate D2E/DX2 analytically  !
 ! A76   A(42,41,43)           124.7245         calculate D2E/DX2 analytically  !
 ! A77   A(41,42,47)           110.3342         calculate D2E/DX2 analytically  !
 ! A78   L(17,32,33,35,-1)     180.045          calculate D2E/DX2 analytically  !
 ! A79   L(34,32,35,33,-1)     184.5895         calculate D2E/DX2 analytically  !
 ! A80   L(33,44,40,19,-1)     176.8868         calculate D2E/DX2 analytically  !
 ! A81   L(17,32,33,35,-2)     174.4017         calculate D2E/DX2 analytically  !
 ! A82   L(34,32,35,33,-2)     190.4785         calculate D2E/DX2 analytically  !
 ! A83   L(33,44,40,19,-2)     165.3895         calculate D2E/DX2 analytically  !
 ! D1    D(3,1,2,6)           -172.0552         calculate D2E/DX2 analytically  !
 ! D2    D(3,1,2,10)            64.7365         calculate D2E/DX2 analytically  !
 ! D3    D(3,1,2,11)           -53.2451         calculate D2E/DX2 analytically  !
 ! D4    D(4,1,2,6)             66.0852         calculate D2E/DX2 analytically  !
 ! D5    D(4,1,2,10)           -57.1232         calculate D2E/DX2 analytically  !
 ! D6    D(4,1,2,11)          -175.1048         calculate D2E/DX2 analytically  !
 ! D7    D(5,1,2,6)            -52.9047         calculate D2E/DX2 analytically  !
 ! D8    D(5,1,2,10)          -176.1131         calculate D2E/DX2 analytically  !
 ! D9    D(5,1,2,11)            65.9053         calculate D2E/DX2 analytically  !
 ! D10   D(1,2,6,7)            -59.5223         calculate D2E/DX2 analytically  !
 ! D11   D(1,2,6,8)            179.2626         calculate D2E/DX2 analytically  !
 ! D12   D(1,2,6,9)             59.4981         calculate D2E/DX2 analytically  !
 ! D13   D(10,2,6,7)            66.2741         calculate D2E/DX2 analytically  !
 ! D14   D(10,2,6,8)           -54.9411         calculate D2E/DX2 analytically  !
 ! D15   D(10,2,6,9)          -174.7055         calculate D2E/DX2 analytically  !
 ! D16   D(11,2,6,7)          -177.8914         calculate D2E/DX2 analytically  !
 ! D17   D(11,2,6,8)            60.8934         calculate D2E/DX2 analytically  !
 ! D18   D(11,2,6,9)           -58.871          calculate D2E/DX2 analytically  !
 ! D19   D(1,2,10,12)          -45.1106         calculate D2E/DX2 analytically  !
 ! D20   D(1,2,10,13)         -164.0947         calculate D2E/DX2 analytically  !
 ! D21   D(1,2,10,14)           72.6277         calculate D2E/DX2 analytically  !
 ! D22   D(6,2,10,12)         -168.5358         calculate D2E/DX2 analytically  !
 ! D23   D(6,2,10,13)           72.4801         calculate D2E/DX2 analytically  !
 ! D24   D(6,2,10,14)          -50.7975         calculate D2E/DX2 analytically  !
 ! D25   D(11,2,10,12)          73.9661         calculate D2E/DX2 analytically  !
 ! D26   D(11,2,10,13)         -45.0181         calculate D2E/DX2 analytically  !
 ! D27   D(11,2,10,14)        -168.2956         calculate D2E/DX2 analytically  !
 ! D28   D(2,10,12,17)         -97.7056         calculate D2E/DX2 analytically  !
 ! D29   D(2,10,12,18)          82.7464         calculate D2E/DX2 analytically  !
 ! D30   D(13,10,12,17)         23.4795         calculate D2E/DX2 analytically  !
 ! D31   D(13,10,12,18)       -156.0685         calculate D2E/DX2 analytically  !
 ! D32   D(14,10,12,17)        143.4476         calculate D2E/DX2 analytically  !
 ! D33   D(14,10,12,18)        -36.1004         calculate D2E/DX2 analytically  !
 ! D34   D(2,10,13,15)         -26.8373         calculate D2E/DX2 analytically  !
 ! D35   D(2,10,13,16)        -145.1346         calculate D2E/DX2 analytically  !
 ! D36   D(12,10,13,15)       -149.0419         calculate D2E/DX2 analytically  !
 ! D37   D(12,10,13,16)         92.6607         calculate D2E/DX2 analytically  !
 ! D38   D(14,10,13,15)         94.4457         calculate D2E/DX2 analytically  !
 ! D39   D(14,10,13,16)        -23.8516         calculate D2E/DX2 analytically  !
 ! D40   D(10,12,17,32)         -8.1325         calculate D2E/DX2 analytically  !
 ! D41   D(18,12,17,32)        171.3855         calculate D2E/DX2 analytically  !
 ! D42   D(10,12,18,19)       -178.7485         calculate D2E/DX2 analytically  !
 ! D43   D(17,12,18,19)          1.6969         calculate D2E/DX2 analytically  !
 ! D44   D(12,17,32,34)        -98.6822         calculate D2E/DX2 analytically  !
 ! D45   D(12,17,32,35)         91.3039         calculate D2E/DX2 analytically  !
 ! D46   D(12,17,33,44)       -173.2957         calculate D2E/DX2 analytically  !
 ! D47   D(31,20,21,22)         56.9934         calculate D2E/DX2 analytically  !
 ! D48   D(31,20,21,26)       -175.9423         calculate D2E/DX2 analytically  !
 ! D49   D(31,20,21,27)        -58.6131         calculate D2E/DX2 analytically  !
 ! D50   D(40,20,21,22)        -61.1021         calculate D2E/DX2 analytically  !
 ! D51   D(40,20,21,26)         65.9623         calculate D2E/DX2 analytically  !
 ! D52   D(40,20,21,27)       -176.7085         calculate D2E/DX2 analytically  !
 ! D53   D(41,20,21,22)        176.7474         calculate D2E/DX2 analytically  !
 ! D54   D(41,20,21,26)        -56.1882         calculate D2E/DX2 analytically  !
 ! D55   D(41,20,21,27)         61.141          calculate D2E/DX2 analytically  !
 ! D56   D(21,20,40,44)        -72.0546         calculate D2E/DX2 analytically  !
 ! D57   D(21,20,40,45)         49.7548         calculate D2E/DX2 analytically  !
 ! D58   D(21,20,40,46)        168.2249         calculate D2E/DX2 analytically  !
 ! D59   D(31,20,40,44)        168.5487         calculate D2E/DX2 analytically  !
 ! D60   D(31,20,40,45)        -69.6419         calculate D2E/DX2 analytically  !
 ! D61   D(31,20,40,46)         48.8283         calculate D2E/DX2 analytically  !
 ! D62   D(41,20,40,44)         53.1976         calculate D2E/DX2 analytically  !
 ! D63   D(41,20,40,45)        175.007          calculate D2E/DX2 analytically  !
 ! D64   D(41,20,40,46)        -66.5229         calculate D2E/DX2 analytically  !
 ! D65   D(21,20,41,42)        -61.9622         calculate D2E/DX2 analytically  !
 ! D66   D(21,20,41,43)        118.0462         calculate D2E/DX2 analytically  !
 ! D67   D(31,20,41,42)         58.3631         calculate D2E/DX2 analytically  !
 ! D68   D(31,20,41,43)       -121.6285         calculate D2E/DX2 analytically  !
 ! D69   D(40,20,41,42)        172.8896         calculate D2E/DX2 analytically  !
 ! D70   D(40,20,41,43)         -7.1019         calculate D2E/DX2 analytically  !
 ! D71   D(20,21,22,23)        -50.2794         calculate D2E/DX2 analytically  !
 ! D72   D(20,21,22,24)       -169.7083         calculate D2E/DX2 analytically  !
 ! D73   D(20,21,22,25)         72.0835         calculate D2E/DX2 analytically  !
 ! D74   D(26,21,22,23)       -178.1149         calculate D2E/DX2 analytically  !
 ! D75   D(26,21,22,24)         62.4562         calculate D2E/DX2 analytically  !
 ! D76   D(26,21,22,25)        -55.7521         calculate D2E/DX2 analytically  !
 ! D77   D(27,21,22,23)         62.9386         calculate D2E/DX2 analytically  !
 ! D78   D(27,21,22,24)        -56.4903         calculate D2E/DX2 analytically  !
 ! D79   D(27,21,22,25)       -174.6986         calculate D2E/DX2 analytically  !
 ! D80   D(20,21,26,28)        177.8121         calculate D2E/DX2 analytically  !
 ! D81   D(20,21,26,29)         58.8448         calculate D2E/DX2 analytically  !
 ! D82   D(20,21,26,30)        -63.2467         calculate D2E/DX2 analytically  !
 ! D83   D(22,21,26,28)        -55.4965         calculate D2E/DX2 analytically  !
 ! D84   D(22,21,26,29)       -174.4638         calculate D2E/DX2 analytically  !
 ! D85   D(22,21,26,30)         63.4446         calculate D2E/DX2 analytically  !
 ! D86   D(27,21,26,28)         63.0986         calculate D2E/DX2 analytically  !
 ! D87   D(27,21,26,29)        -55.8687         calculate D2E/DX2 analytically  !
 ! D88   D(27,21,26,30)       -177.9603         calculate D2E/DX2 analytically  !
 ! D89   D(34,32,33,44)        -74.3772         calculate D2E/DX2 analytically  !
 ! D90   D(35,32,33,44)         95.1443         calculate D2E/DX2 analytically  !
 ! D91   D(17,32,34,38)       -170.8017         calculate D2E/DX2 analytically  !
 ! D92   D(17,32,34,39)        -37.0777         calculate D2E/DX2 analytically  !
 ! D93   D(33,32,34,38)          3.6933         calculate D2E/DX2 analytically  !
 ! D94   D(33,32,34,39)        137.4173         calculate D2E/DX2 analytically  !
 ! D95   D(32,33,40,20)        -56.6552         calculate D2E/DX2 analytically  !
 ! D96   D(32,33,40,45)        173.4847         calculate D2E/DX2 analytically  !
 ! D97   D(32,33,40,46)         63.0492         calculate D2E/DX2 analytically  !
 ! D98   D(38,34,35,36)          5.2675         calculate D2E/DX2 analytically  !
 ! D99   D(38,34,35,37)       -120.6633         calculate D2E/DX2 analytically  !
 ! D100  D(39,34,35,36)        134.9267         calculate D2E/DX2 analytically  !
 ! D101  D(39,34,35,37)          8.9958         calculate D2E/DX2 analytically  !
 ! D102  D(17,32,35,36)        175.6226         calculate D2E/DX2 analytically  !
 ! D103  D(17,32,35,37)         46.4367         calculate D2E/DX2 analytically  !
 ! D104  D(33,32,35,36)          1.2209         calculate D2E/DX2 analytically  !
 ! D105  D(33,32,35,37)       -127.965          calculate D2E/DX2 analytically  !
 ! D106  D(20,41,42,47)        179.485          calculate D2E/DX2 analytically  !
 ! D107  D(43,41,42,47)         -0.5235         calculate D2E/DX2 analytically  !
 --------------------------------------------------------------------------------
 Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06
 Number of steps in this run=    246 maximum allowed number of steps=    282.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Fri Apr  2 12:26:34 2021, MaxMem=  4294967296 cpu:         0.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        4.644058    1.289494    1.547796
      2          6           0        4.020329   -0.049021    1.169792
      3          1           0        3.937003    2.109747    1.492822
      4          1           0        5.490603    1.528013    0.910520
      5          1           0        5.001286    1.235569    2.570661
      6          6           0        5.005682   -1.179606    1.456084
      7          1           0        5.921476   -1.040543    0.887688
      8          1           0        4.611506   -2.162234    1.217976
      9          1           0        5.261565   -1.182214    2.510251
     10          6           0        3.555112   -0.131157   -0.305919
     11          1           0        3.130990   -0.193590    1.778602
     12          6           0        2.802011    1.105905   -0.735091
     13          7           0        2.648454   -1.263904   -0.495831
     14          1           0        4.432272   -0.200333   -0.942762
     15          1           0        2.830363   -1.987324    0.178479
     16          1           0        2.775560   -1.679889   -1.404451
     17          8           0        1.585405    1.173062   -0.752032
     18          8           0        3.547401    2.103686   -1.098392
     19          1           0        3.007331    2.861528   -1.339474
     20          6           0       -3.851355    0.647551   -0.394329
     21          6           0       -4.584454    0.437132    0.941359
     22          6           0       -5.884019   -0.335353    0.741182
     23          1           0       -6.490570    0.097032   -0.048501
     24          1           0       -6.461552   -0.309834    1.658240
     25          1           0       -5.711732   -1.384117    0.511068
     26          6           0       -3.708279   -0.193342    2.017791
     27          1           0       -4.843191    1.442633    1.257865
     28          1           0       -4.275241   -0.276031    2.938311
     29          1           0       -2.828707    0.406572    2.230207
     30          1           0       -3.381242   -1.193835    1.748829
     31          1           0       -4.514573    1.161918   -1.079928
     32         29           0        0.519855   -0.523775   -0.419816
     33         17           0       -0.861369   -2.308837   -0.078501
     34          8           0        0.329546   -0.651897   -2.446958
     35          8           0        0.513174   -0.043644    1.559395
     36          1           0        0.002261   -0.628830    2.116491
     37          1           0        0.297616    0.853231    1.810402
     38          1           0       -0.270981   -1.311272   -2.789751
     39          1           0        0.215859    0.143823   -2.963570
     40          7           0       -3.469075   -0.633265   -1.052745
     41          6           0       -2.595570    1.477238   -0.255310
     42          8           0       -2.861638    2.683627    0.178647
     43          8           0       -1.497873    1.071137   -0.513259
     44          1           0       -2.697003   -1.124228   -0.582709
     45          1           0       -4.260166   -1.265517   -1.098381
     46          1           0       -3.166159   -0.473442   -2.007021
     47          1           0       -2.051964    3.192250    0.268039
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.524319   0.000000
     3  H    1.084326   2.184393   0.000000
     4  H    1.086117   2.171627   1.758170   0.000000
     5  H    1.084791   2.138897   1.748892   1.755284   0.000000
     6  C    2.497126   1.526796   3.458796   2.804280   2.659957
     7  H    2.737994   2.162651   3.772088   2.604545   2.976547
     8  H    3.467602   2.194876   4.333626   3.805951   3.677873
     9  H    2.723412   2.149796   3.691427   3.155460   2.432503
    10  C    2.576880   1.549483   2.898786   2.824658   3.497724
    11  H    2.131240   1.087416   2.456967   3.047172   2.483518
    12  C    2.939118   2.539042   2.694346   3.180368   3.972609
    13  N    3.831278   2.476344   4.122696   4.224977   4.602886
    14  H    2.909865   2.157655   3.393204   2.746252   3.837933
    15  H    3.987738   2.481076   4.442763   4.468820   4.563166
    16  H    4.585224   3.291794   4.909632   4.798040   5.408814
    17  O    3.828593   3.334029   3.383306   4.259183   4.765757
    18  O    2.977898   3.162668   2.620347   2.853622   4.040960
    19  H    3.672396   3.974151   3.074307   3.606574   4.680679
    20  C    8.738191   8.055749   8.146034   9.473649   9.354474
    21  C    9.287611   8.621532   8.701551  10.133990   9.755949
    22  C   10.683219   9.917752  10.148692  11.527482  11.149200
    23  H   11.311502  10.582276  10.731308  12.104377  11.841412
    24  H   11.220723  10.496496  10.677625  12.115724  11.602475
    25  H   10.745482   9.845273  10.308686  11.581553  11.219333
    26  C    8.495954   7.776330   8.001884   9.423828   8.843301
    27  H    9.492913   8.988591   8.808635  10.339982   9.933783
    28  H    9.161784   8.485026   8.673081  10.135986   9.406065
    29  H    7.555624   6.945599   7.015652   8.497654   7.881113
    30  H    8.403141   7.511933   8.033424   9.317771   8.766082
    31  H    9.528994   8.909106   8.885188  10.207813  10.192340
    32  Cu   4.916146   3.873701   4.719165   5.539672   5.667580
    33  Cl   6.775142   5.522316   6.709494   7.486463   7.345175
    34  O    6.192098   5.202520   6.013509   6.531552   7.110850
    35  O    4.340691   3.528733   4.045260   5.259843   4.775164
    36  H    5.054667   4.168607   4.834352   6.018990   5.354671
    37  H    4.376168   3.883688   3.863266   5.313401   4.780030
    38  H    7.052369   5.973826   6.910205   7.412786   7.938338
    39  H    6.424479   5.621020   6.129535   6.689356   7.397292
    40  N    8.733999   7.834040   8.297832   9.423447   9.400459
    41  C    7.463153   6.937615   6.791947   8.169941   8.109053
    42  O    7.755878   7.470690   6.948231   8.463511   8.345309
    43  O    6.482202   5.876901   5.885656   7.146655   7.195601
    44  H    8.016002   7.024947   7.666581   8.735045   8.647314
    45  H    9.634082   8.671278   9.235817  10.340067  10.270920
    46  H    8.760374   7.868792   8.329266   9.351866   9.517513
    47  H    7.077780   6.942027   6.208030   7.750663   7.673266
                    6          7          8          9         10
     6  C    0.000000
     7  H    1.086780   0.000000
     8  H    1.085186   1.755933   0.000000
     9  H    1.084782   1.757346   1.747281   0.000000
    10  C    2.511584   2.802028   2.750181   3.456518   0.000000
    11  H    2.142596   3.049241   2.526220   2.460089   2.128146
    12  C    3.857587   4.119674   4.215386   4.670882   1.510520
    13  N    3.061634   3.560434   2.756393   3.983912   1.463288
    14  H    2.653721   2.504841   2.924033   3.684442   1.086169
    15  H    2.648905   3.309736   2.069690   3.463540   2.050673
    16  H    3.661473   3.944547   3.237357   4.663989   2.052570
    17  O    4.702033   5.137143   4.915528   5.450135   2.404111
    18  O    4.408167   4.412133   4.969502   5.172794   2.371201
    19  H    5.304650   5.355245   5.861068   6.021113   3.213170
    20  C    9.230907  10.000073   9.061702   9.738066   7.447816
    21  C    9.739070  10.609475   9.560277  10.100881   8.254162
    22  C   10.945750  11.827446  10.663999  11.316838   9.499227
    23  H   11.664364  12.499176  11.400190  12.095303  10.051570
    24  H   11.501949  12.428478  11.235561  11.786367  10.208986
    25  H   10.760941  11.644373  10.376629  11.155749   9.386787
    26  C    8.787568   9.732783   8.586912   9.037615   7.626293
    27  H   10.193906  11.053563  10.118693  10.514960   8.686411
    28  H    9.441874  10.428930   9.246166   9.589321   8.477054
    29  H    8.030746   8.970073   7.936003   8.249556   6.890155
    30  H    8.392044   9.343748   8.068682   8.676290   7.311927
    31  H   10.126665  10.845896   9.980765  10.675074   8.209199
    32  Cu   4.906298   5.581588   4.701970   5.612722   3.062663
    33  Cl   6.168663   6.967717   5.626251   6.742495   4.929433
    34  O    6.113793   6.522315   5.835070   7.012843   3.906340
    35  O    4.635052   5.540282   4.626156   4.974705   3.569376
    36  H    5.076782   6.059420   4.940020   5.302976   4.328799
    37  H    5.140414   6.005463   5.296569   5.410510   4.007382
    38  H    6.774040   7.207175   6.373750   7.662620   4.711802
    39  H    6.650354   6.984911   6.490373   7.561762   4.276603
    40  N    8.855180   9.597583   8.531689   9.445653   7.081600
    41  C    8.232055   8.954649   8.207209   8.743888   6.357703
    42  O    8.857265   9.566362   8.967188   9.293413   7.023709
    43  O    7.158239   7.840190   7.125754   7.740104   5.198188
    44  H    7.968130   8.743412   7.598304   8.538651   6.336540
    45  H    9.611899  10.375978   9.212827  10.182953   7.936834
    46  H    8.903412   9.554374   8.587473   9.588255   6.941642
    47  H    8.386593   9.048549   8.600855   8.811989   6.543223
                   11         12         13         14         15
    11  H    0.000000
    12  C    2.848783   0.000000
    13  N    2.559582   2.386801   0.000000
    14  H    3.016488   2.099318   2.124367   0.000000
    15  H    2.422447   3.225443   1.005545   2.648892   0.000000
    16  H    3.530898   2.865203   1.007368   2.268686   1.613440
    17  O    3.265070   1.218576   2.671051   3.166582   3.521904
    18  O    3.705127   1.297367   3.537209   2.472998   4.345216
    19  H    4.367085   1.868060   4.226076   3.400416   5.083981
    20  C    7.360862   6.677835   6.775801   8.344948   7.205278
    21  C    7.786325   7.603789   7.567959   9.233505   7.838334
    22  C    9.075612   8.927694   8.671534  10.453696   8.887412
    23  H    9.797815   9.372369   9.250622  10.963421   9.553840
    24  H    9.594001   9.671916   9.409701  11.200563   9.557371
    25  H    9.012088   8.957508   8.421461  10.315803   8.569823
    26  C    6.843450   7.186813   6.918992   8.662188   7.025331
    27  H    8.156957   7.907868   8.156319   9.673485   8.474262
    28  H    7.496931   8.092659   7.791455   9.533585   7.812477
    29  H    6.006840   6.402112   6.342008   7.947193   6.478071
    30  H    6.588668   7.049204   6.434333   8.323624   6.455979
    31  H    8.274251   7.324920   7.585166   9.050999   8.090080
    32  Cu   3.429299   2.821966   2.254884   3.960441   2.799711
    33  Cl   4.884878   5.050933   3.685771   5.763278   3.714606
    34  O    5.090530   3.483309   3.091728   4.393049   3.863984
    35  O    2.631254   3.438736   3.205060   4.652383   3.324784
    36  H    3.176877   4.356538   3.772252   5.400707   3.687758
    37  H    3.020737   3.579857   3.915024   5.077922   4.140861
    38  H    5.804521   4.416747   3.713141   5.173601   4.345776
    39  H    5.576740   3.546816   3.740180   4.688310   4.609760
    40  N    7.195186   6.515530   6.175113   7.913963   6.559901
    41  C    6.302535   5.431571   5.922119   7.257920   6.452295
    42  O    6.837384   5.949878   6.811684   7.923125   7.363196
    43  O    5.317756   4.305743   4.758650   6.080109   5.344746
    44  H    6.356680   5.935981   5.347987   7.197901   5.645894
    45  H    8.003452   7.458550   6.934847   8.758842   7.240648
    46  H    7.352778   6.303269   6.059559   7.677460   6.559461
    47  H    6.372498   5.377748   6.521866   7.417612   7.118506
                   16         17         18         19         20
    16  H    0.000000
    17  O    3.159343   0.000000
    18  O    3.873609   2.198967   0.000000
    19  H    4.547792   2.284268   0.961312   0.000000
    20  C    7.096008   5.473799   7.573482   7.268877   0.000000
    21  C    8.009645   6.440212   8.547810   8.289457   1.538107
    22  C    9.022185   7.765134   9.913860   9.674982   2.527293
    23  H    9.531905   8.177663  10.290277   9.975930   2.718110
    24  H    9.827582   8.530059  10.658482  10.426100   3.455829
    25  H    8.705792   7.834717  10.024304   9.872794   2.899728
    26  C    7.480757   6.128790   8.223857   8.105731   2.558495
    27  H    8.653522   6.740861   8.740193   8.389883   2.084620
    28  H    8.399059   7.075710   9.118758   9.009971   3.484132
    29  H    6.997990   5.381974   7.390164   7.268340   2.827025
    30  H    6.934381   6.043516   8.184522   8.172971   2.864408
    31  H    7.831170   6.108795   8.116815   7.715898   1.083733
    32  Cu   2.719248   2.031015   4.065717   4.300417   4.525498
    33  Cl   3.921858   4.308592   6.320426   6.579481   4.216633
    34  O    2.850714   2.789342   4.445949   4.554252   4.835471
    35  O    4.071863   2.823605   4.569616   4.802529   4.831553
    36  H    4.603580   3.739196   5.510910   5.758189   4.773230
    37  H    4.784578   2.885613   4.537160   4.614925   4.702882
    38  H    3.366949   3.710847   5.394689   5.501172   4.732242
    39  H    3.508397   2.797479   4.291751   4.220891   4.837042
    40  N    6.341497   5.375966   7.531528   7.364756   1.490013
    41  C    6.335378   4.221351   6.232120   5.872322   1.511523
    42  O    7.302361   4.787918   6.560712   6.064745   2.335262
    43  O    5.159903   3.094189   5.182984   4.917824   2.394253
    44  H    5.561741   4.862636   7.048258   6.999884   2.123021
    45  H    7.054560   6.343290   8.503507   8.361049   2.079097
    46  H    6.092834   5.182985   7.248385   7.048377   2.080119
    47  H    7.059741   4.283470   5.865577   5.318829   3.186225
                   21         22         23         24         25
    21  C    0.000000
    22  C    1.525016   0.000000
    23  H    2.174573   1.085569   0.000000
    24  H    2.143682   1.084062   1.754807   0.000000
    25  H    2.184686   1.087447   1.764514   1.741355   0.000000
    26  C    1.524430   2.526607   3.477790   2.779093   2.775245
    27  H    1.085428   2.124034   2.496215   2.418788   3.050014
    28  H    2.142903   2.723795   3.737366   2.533709   3.030325
    29  H    2.178236   3.478876   4.324068   3.746725   3.804450
    30  H    2.181692   2.831296   3.816367   3.205928   2.645646
    31  H    2.148441   2.726471   2.470301   3.668017   3.232144
    32  Cu   5.369368   6.510992   7.047647   7.287258   6.359199
    33  Cl   4.737280   5.458345   6.121847   6.194702   4.972798
    34  O    6.067460   6.990910   7.268251   7.942838   6.766321
    35  O    5.157415   6.455900   7.187319   6.980504   6.453318
    36  H    4.853366   6.051933   6.882654   6.487883   5.983106
    37  H    4.976242   6.385027   7.078618   6.860191   6.542649
    38  H    5.965245   6.702694   6.941258   7.688346   6.364156
    39  H    6.194958   7.152853   7.312729   8.133557   7.038753
    40  N    2.523147   3.023058   3.266691   4.050798   2.835278
    41  C    2.543521   3.884891   4.137483   4.669167   4.299436
    42  O    2.931990   4.308767   4.462199   4.910131   4.977959
    43  O    3.470570   4.773899   5.108023   5.591118   4.983385
    44  H    2.884978   3.540068   4.020946   4.456110   3.217527
    45  H    2.676699   2.624137   2.816645   3.654913   2.170584
    46  H    3.396123   3.867616   3.900378   4.931584   3.694596
    47  H    3.802307   5.229961   5.420498   5.800148   5.864819
                   26         27         28         29         30
    26  C    0.000000
    27  H    2.131180   0.000000
    28  H    1.084270   2.469873   0.000000
    29  H    1.085663   2.465161   1.749234   0.000000
    30  H    1.086407   3.054391   1.748275   1.760205   0.000000
    31  H    3.476018   2.377408   4.274485   3.790737   3.851737
    32  Cu   4.891649   5.953456   5.859295   4.370473   4.513376
    33  Cl   4.120031   5.631546   4.988785   4.071117   3.306376
    34  O    6.037242   6.698506   7.095524   5.742020   5.627457
    35  O    4.248906   5.566919   4.988420   3.438147   4.065132
    36  H    3.737312   5.339157   4.369998   3.016516   3.450000
    37  H    4.145542   5.203901   4.843391   3.185849   4.210495
    38  H    6.014752   6.698678   7.065162   5.890070   5.503292
    39  H    6.350315   6.715758   7.428220   6.026088   6.077431
    40  N    3.111100   3.396537   4.087303   3.502728   2.858456
    41  C    3.032482   2.709741   4.011790   2.716335   3.430522
    42  O    3.517983   2.575137   4.286443   3.065120   4.215468
    43  O    3.590406   3.803425   4.630547   3.120797   3.714057
    44  H    2.941399   3.818718   3.950678   3.205182   2.430864
    45  H    3.341357   3.636742   4.156223   3.990546   2.980646
    46  H    4.070806   4.140442   5.072016   4.340783   3.830357
    47  H    4.155387   3.439748   4.909408   3.494773   4.816374
                   31         32         33         34         35
    31  H    0.000000
    32  Cu   5.350026   0.000000
    33  Cl   5.137596   2.282701   0.000000
    34  O    5.350157   2.040083   3.126231   0.000000
    35  O    5.804967   2.036626   3.114991   4.056421   0.000000
    36  H    5.815983   2.590713   2.895906   4.575228   0.955945
    37  H    5.621962   2.630477   3.861331   4.515700   0.955957
    38  H    5.200792   2.619573   2.948656   0.955466   4.597483
    39  H    5.192457   2.647411   3.936951   0.955501   4.536601
    40  N    2.077616   4.040316   3.249127   4.046443   4.798879
    41  C    2.112343   3.706344   4.168102   4.229993   3.907752
    42  O    2.575229   4.698945   5.384412   5.310666   4.553441
    43  O    3.070803   2.573655   3.466753   3.169779   3.095633
    44  H    2.962643   3.276470   2.242114   3.585878   4.007681
    45  H    2.440800   4.884591   3.698715   4.822929   5.598350
    46  H    2.313466   4.013534   3.521352   3.527796   5.142134
    47  H    3.464637   4.571240   5.639110   5.274492   4.326493
                   36         37         38         39         40
    36  H    0.000000
    37  H    1.541892   0.000000
    38  H    4.961008   5.115641   0.000000
    39  H    5.142921   4.827085   1.544192   0.000000
    40  N    4.700452   4.959359   3.701984   4.223015   0.000000
    41  C    4.099962   3.609304   4.427515   4.125143   2.419326
    42  O    4.788479   3.999232   5.610892   5.078890   3.589858
    43  O    3.472157   2.944599   3.516184   3.130625   2.661140
    44  H    3.849302   4.313359   3.285057   3.970040   1.028627
    45  H    5.376714   5.807193   4.333177   5.049749   1.013731
    46  H    5.202536   5.322642   3.113949   3.568480   1.013876
    47  H    4.715641   3.656558   5.727451   4.987908   4.288034
                   41         42         43         44         45
    41  C    0.000000
    42  O    1.309384   0.000000
    43  O    1.198497   2.222322   0.000000
    44  H    2.623948   3.886712   2.502471   0.000000
    45  H    3.317281   4.379774   3.665049   1.652077   0.000000
    46  H    2.683135   3.851878   2.720336   1.634715   1.627839
    47  H    1.873678   0.960344   2.327351   4.446553   5.158968
                   46         47
    46  H    0.000000
    47  H    4.455853   0.000000
 Stoichiometry    C10H27ClCuN2O6(2+,2)
 Framework group  C1[X(C10H27ClCuN2O6)]
 Deg. of freedom   135
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        4.644058    1.289494    1.547796
      2          6           0        4.020329   -0.049021    1.169792
      3          1           0        3.937003    2.109747    1.492822
      4          1           0        5.490603    1.528013    0.910520
      5          1           0        5.001286    1.235569    2.570661
      6          6           0        5.005682   -1.179606    1.456084
      7          1           0        5.921476   -1.040543    0.887688
      8          1           0        4.611506   -2.162234    1.217976
      9          1           0        5.261565   -1.182214    2.510251
     10          6           0        3.555112   -0.131157   -0.305919
     11          1           0        3.130990   -0.193590    1.778602
     12          6           0        2.802011    1.105905   -0.735091
     13          7           0        2.648454   -1.263904   -0.495831
     14          1           0        4.432272   -0.200333   -0.942762
     15          1           0        2.830363   -1.987324    0.178479
     16          1           0        2.775560   -1.679889   -1.404451
     17          8           0        1.585405    1.173062   -0.752032
     18          8           0        3.547401    2.103686   -1.098392
     19          1           0        3.007331    2.861528   -1.339474
     20          6           0       -3.851355    0.647551   -0.394329
     21          6           0       -4.584454    0.437132    0.941359
     22          6           0       -5.884019   -0.335353    0.741182
     23          1           0       -6.490570    0.097032   -0.048501
     24          1           0       -6.461552   -0.309834    1.658240
     25          1           0       -5.711732   -1.384117    0.511068
     26          6           0       -3.708279   -0.193342    2.017791
     27          1           0       -4.843191    1.442633    1.257865
     28          1           0       -4.275241   -0.276031    2.938311
     29          1           0       -2.828707    0.406572    2.230207
     30          1           0       -3.381242   -1.193835    1.748829
     31          1           0       -4.514573    1.161918   -1.079928
     32         29           0        0.519855   -0.523775   -0.419816
     33         17           0       -0.861369   -2.308837   -0.078501
     34          8           0        0.329546   -0.651897   -2.446958
     35          8           0        0.513174   -0.043644    1.559395
     36          1           0        0.002261   -0.628830    2.116491
     37          1           0        0.297616    0.853231    1.810402
     38          1           0       -0.270981   -1.311272   -2.789751
     39          1           0        0.215859    0.143823   -2.963570
     40          7           0       -3.469075   -0.633265   -1.052745
     41          6           0       -2.595570    1.477238   -0.255310
     42          8           0       -2.861638    2.683627    0.178647
     43          8           0       -1.497873    1.071137   -0.513259
     44          1           0       -2.697003   -1.124228   -0.582709
     45          1           0       -4.260166   -1.265517   -1.098381
     46          1           0       -3.166159   -0.473442   -2.007021
     47          1           0       -2.051964    3.192250    0.268039
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.4909945      0.1370131      0.1305540
 Leave Link  202 at Fri Apr  2 12:26:34 2021, MaxMem=  4294967296 cpu:         0.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l301.exe)
 Standard basis: 6-311++G(d,p) (5D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   699 symmetry adapted cartesian basis functions of A   symmetry.
 There are   673 symmetry adapted basis functions of A   symmetry.
   673 basis functions,  1038 primitive gaussians,   699 cartesian basis functions
    97 alpha electrons       96 beta electrons
       nuclear repulsion energy      2592.2437833391 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   47 NActive=   47 NUniq=   47 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   47.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      47
 GePol: Total number of spheres                      =      47
 GePol: Number of exposed spheres                    =      47 (100.00%)
 GePol: Number of points                             =    3226
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.17D-10
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     225
 GePol: Fraction of low-weight points (<1% of avg)   =       6.97%
 GePol: Cavity surface area                          =    419.032 Ang**2
 GePol: Cavity volume                                =    460.695 Ang**3
 Leave Link  301 at Fri Apr  2 12:26:34 2021, MaxMem=  4294967296 cpu:         0.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   673 RedAO= T EigKep=  2.64D-06  NBF=   673
 NBsUse=   673 1.00D-06 EigRej= -1.00D+00 NBFU=   673
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   682   682   682   682   682 MxSgAt=    47 MxSgA2=    47.
 Leave Link  302 at Fri Apr  2 12:26:35 2021, MaxMem=  4294967296 cpu:        18.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Fri Apr  2 12:26:36 2021, MaxMem=  4294967296 cpu:         2.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l401.exe)
 ExpMin= 1.22D-02 ExpMax= 3.37D+05 ExpMxC= 1.14D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -3059.11836375417    
 JPrj=0 DoOrth=F DoCkMO=F.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7500 S= 0.5000
 Leave Link  401 at Fri Apr  2 12:26:41 2021, MaxMem=  4294967296 cpu:        86.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=     1500776 IEndB=     1500776 NGot=  4294967296 MDV=  4293972461
 LenX=  4293972461 LenY=  4293483161
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 790000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    31221228.
 Iteration    1 A*A^-1 deviation from unit magnitude is 7.11D-15 for   3222.
 Iteration    1 A*A^-1 deviation from orthogonality  is 3.20D-15 for   2186     87.
 Iteration    1 A^-1*A deviation from unit magnitude is 7.33D-15 for   3222.
 Iteration    1 A^-1*A deviation from orthogonality  is 7.24D-10 for   2382   2214.
 Iteration    2 A*A^-1 deviation from unit magnitude is 3.55D-15 for    383.
 Iteration    2 A*A^-1 deviation from orthogonality  is 4.42D-15 for   2227     97.
 Iteration    2 A^-1*A deviation from unit magnitude is 8.88D-16 for    124.
 Iteration    2 A^-1*A deviation from orthogonality  is 3.35D-16 for   3193   2217.
 E= -3056.96174686730    
 DIIS: error= 7.08D-02 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -3056.96174686730     IErMin= 1 ErrMin= 7.08D-02
 ErrMax= 7.08D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.43D+01 BMatP= 1.43D+01
 IDIUse=3 WtCom= 2.92D-01 WtEn= 7.08D-01
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     1.080 Goal=   None    Shift=    0.000
 Gap=     0.401 Goal=   None    Shift=    0.000
 GapD=    0.401 DampG=2.000 DampE=0.250 DampFc=0.5000 IDamp=-1.
 Damping current iteration by 5.00D-01
 RMSDP=1.95D-02 MaxDP=6.33D+00              OVMax= 6.44D-01

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  7.89D-03    CP:  1.18D+00
 E= -3057.35527229956     Delta-E=       -0.393525432258 Rises=F Damp=T
 DIIS: error= 4.25D-02 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -3057.35527229956     IErMin= 2 ErrMin= 4.25D-02
 ErrMax= 4.25D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.79D+00 BMatP= 1.43D+01
 IDIUse=3 WtCom= 5.75D-01 WtEn= 4.25D-01
 Coeff-Com:  0.268D+00 0.732D+00
 Coeff-En:   0.351D+00 0.649D+00
 Coeff:      0.303D+00 0.697D+00
 Gap=     0.434 Goal=   None    Shift=    0.000
 Gap=    -0.002 Goal=   None    Shift=    0.000
 RMSDP=7.13D-03 MaxDP=9.69D-01 DE=-3.94D-01 OVMax= 8.49D-01

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  5.26D-03    CP:  1.11D+00  4.56D-01
 E= -3058.31799659855     Delta-E=       -0.962724298996 Rises=F Damp=F
 DIIS: error= 1.25D-02 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -3058.31799659855     IErMin= 3 ErrMin= 1.25D-02
 ErrMax= 1.25D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.21D-01 BMatP= 3.79D+00
 IDIUse=3 WtCom= 8.75D-01 WtEn= 1.25D-01
 Coeff-Com:  0.360D-01 0.230D+00 0.734D+00
 Coeff-En:   0.000D+00 0.000D+00 0.100D+01
 Coeff:      0.315D-01 0.201D+00 0.767D+00
 Gap=     0.377 Goal=   None    Shift=    0.000
 Gap=     0.255 Goal=   None    Shift=    0.000
 RMSDP=3.92D-03 MaxDP=1.38D+00 DE=-9.63D-01 OVMax= 3.75D-02

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  2.76D-03    CP:  1.05D+00  2.70D-01  7.38D-01
 E= -3058.36410920772     Delta-E=       -0.046112609162 Rises=F Damp=F
 DIIS: error= 5.51D-03 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -3058.36410920772     IErMin= 4 ErrMin= 5.51D-03
 ErrMax= 5.51D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.79D-01 BMatP= 5.21D-01
 IDIUse=3 WtCom= 9.45D-01 WtEn= 5.51D-02
 Coeff-Com: -0.155D-01 0.364D-01 0.383D+00 0.596D+00
 Coeff-En:   0.000D+00 0.000D+00 0.245D+00 0.755D+00
 Coeff:     -0.146D-01 0.344D-01 0.375D+00 0.605D+00
 Gap=     0.358 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.08D-03 MaxDP=4.19D-01 DE=-4.61D-02 OVMax= 2.72D-02

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  4.56D-04    CP:  1.06D+00  3.25D-01  8.32D-01  7.95D-01
 E= -3058.39140972045     Delta-E=       -0.027300512736 Rises=F Damp=F
 DIIS: error= 1.38D-03 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -3058.39140972045     IErMin= 5 ErrMin= 1.38D-03
 ErrMax= 1.38D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.13D-03 BMatP= 1.79D-01
 IDIUse=3 WtCom= 9.86D-01 WtEn= 1.38D-02
 Coeff-Com: -0.979D-02 0.140D-01 0.122D+00 0.241D+00 0.633D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.966D-02 0.138D-01 0.120D+00 0.238D+00 0.638D+00
 Gap=     0.352 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=1.83D-04 MaxDP=3.23D-02 DE=-2.73D-02 OVMax= 7.86D-03

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  1.54D-04    CP:  1.06D+00  3.27D-01  8.20D-01  7.98D-01  8.58D-01
 E= -3058.39241901729     Delta-E=       -0.001009296840 Rises=F Damp=F
 DIIS: error= 6.29D-04 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -3058.39241901729     IErMin= 6 ErrMin= 6.29D-04
 ErrMax= 6.29D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.12D-03 BMatP= 6.13D-03
 IDIUse=3 WtCom= 9.94D-01 WtEn= 6.29D-03
 Coeff-Com: -0.331D-02 0.434D-02-0.133D-01-0.308D-02 0.273D+00 0.743D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.329D-02 0.431D-02-0.132D-01-0.306D-02 0.271D+00 0.744D+00
 Gap=     0.351 Goal=   None    Shift=    0.000
 Gap=     0.305 Goal=   None    Shift=    0.000
 RMSDP=1.01D-04 MaxDP=3.25D-02 DE=-1.01D-03 OVMax= 5.71D-03

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  6.43D-05    CP:  1.07D+00  3.33D-01  8.23D-01  8.02D-01  9.34D-01
                    CP:  8.40D-01
 E= -3058.39265969900     Delta-E=       -0.000240681703 Rises=F Damp=F
 DIIS: error= 1.98D-04 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -3058.39265969900     IErMin= 7 ErrMin= 1.98D-04
 ErrMax= 1.98D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.32D-04 BMatP= 1.12D-03
 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.98D-03
 Coeff-Com: -0.616D-03 0.722D-03-0.206D-01-0.317D-01 0.190D-01 0.288D+00
 Coeff-Com:  0.745D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.100D+01
 Coeff:     -0.615D-03 0.720D-03-0.206D-01-0.317D-01 0.189D-01 0.288D+00
 Coeff:      0.746D+00
 Gap=     0.352 Goal=   None    Shift=    0.000
 Gap=     0.308 Goal=   None    Shift=    0.000
 RMSDP=7.23D-05 MaxDP=2.52D-02 DE=-2.41D-04 OVMax= 3.09D-03

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  3.18D-05    CP:  1.07D+00  3.36D-01  8.23D-01  8.05D-01  9.79D-01
                    CP:  8.78D-01  9.87D-01
 E= -3058.39270314773     Delta-E=       -0.000043448736 Rises=F Damp=F
 DIIS: error= 7.97D-05 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -3058.39270314773     IErMin= 8 ErrMin= 7.97D-05
 ErrMax= 7.97D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.65D-05 BMatP= 1.32D-04
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.289D-03-0.289D-03-0.283D-02-0.725D-02-0.464D-01-0.619D-01
 Coeff-Com:  0.196D+00 0.923D+00
 Coeff:      0.289D-03-0.289D-03-0.283D-02-0.725D-02-0.464D-01-0.619D-01
 Coeff:      0.196D+00 0.923D+00
 Gap=     0.351 Goal=   None    Shift=    0.000
 Gap=     0.308 Goal=   None    Shift=    0.000
 RMSDP=3.13D-05 MaxDP=7.13D-03 DE=-4.34D-05 OVMax= 1.84D-03

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  1.67D-05    CP:  1.07D+00  3.39D-01  8.21D-01  8.03D-01  9.93D-01
                    CP:  9.20D-01  1.11D+00  1.13D+00
 E= -3058.39271462752     Delta-E=       -0.000011479787 Rises=F Damp=F
 DIIS: error= 6.25D-05 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -3058.39271462752     IErMin= 9 ErrMin= 6.25D-05
 ErrMax= 6.25D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.78D-06 BMatP= 1.65D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.762D-04-0.116D-05 0.155D-02 0.175D-02-0.137D-01-0.444D-01
 Coeff-Com: -0.253D-01 0.237D+00 0.843D+00
 Coeff:      0.762D-04-0.116D-05 0.155D-02 0.175D-02-0.137D-01-0.444D-01
 Coeff:     -0.253D-01 0.237D+00 0.843D+00
 Gap=     0.351 Goal=   None    Shift=    0.000
 Gap=     0.309 Goal=   None    Shift=    0.000
 RMSDP=1.10D-05 MaxDP=3.49D-03 DE=-1.15D-05 OVMax= 1.11D-03

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  5.55D-06    CP:  1.07D+00  3.39D-01  8.21D-01  8.04D-01  9.86D-01
                    CP:  9.14D-01  1.11D+00  1.19D+00  8.36D-01
 E= -3058.39271850561     Delta-E=       -0.000003878094 Rises=F Damp=F
 DIIS: error= 5.71D-05 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -3058.39271850561     IErMin=10 ErrMin= 5.71D-05
 ErrMax= 5.71D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.31D-06 BMatP= 3.78D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.857D-04 0.176D-03 0.138D-02 0.271D-02 0.522D-02-0.334D-02
 Coeff-Com: -0.532D-01-0.123D+00 0.283D+00 0.887D+00
 Coeff:     -0.857D-04 0.176D-03 0.138D-02 0.271D-02 0.522D-02-0.334D-02
 Coeff:     -0.532D-01-0.123D+00 0.283D+00 0.887D+00
 Gap=     0.351 Goal=   None    Shift=    0.000
 Gap=     0.309 Goal=   None    Shift=    0.000
 RMSDP=4.69D-06 MaxDP=8.27D-04 DE=-3.88D-06 OVMax= 1.10D-03

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  2.08D-06    CP:  1.07D+00  3.39D-01  8.21D-01  8.04D-01  9.87D-01
                    CP:  9.12D-01  1.12D+00  1.23D+00  9.97D-01  1.31D+00
 E= -3058.39272176671     Delta-E=       -0.000003261101 Rises=F Damp=F
 DIIS: error= 5.24D-05 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -3058.39272176671     IErMin=11 ErrMin= 5.24D-05
 ErrMax= 5.24D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.57D-06 BMatP= 2.31D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.655D-04 0.652D-04-0.340D-03 0.874D-05 0.727D-02 0.173D-01
 Coeff-Com: -0.865D-02-0.147D+00-0.323D+00 0.231D+00 0.122D+01
 Coeff:     -0.655D-04 0.652D-04-0.340D-03 0.874D-05 0.727D-02 0.173D-01
 Coeff:     -0.865D-02-0.147D+00-0.323D+00 0.231D+00 0.122D+01
 Gap=     0.351 Goal=   None    Shift=    0.000
 Gap=     0.309 Goal=   None    Shift=    0.000
 RMSDP=5.50D-06 MaxDP=1.07D-03 DE=-3.26D-06 OVMax= 1.58D-03

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  2.30D-06    CP:  1.07D+00  3.40D-01  8.21D-01  8.04D-01  9.89D-01
                    CP:  9.13D-01  1.12D+00  1.28D+00  1.14D+00  1.70D+00
                    CP:  1.89D+00
 E= -3058.39272588483     Delta-E=       -0.000004118115 Rises=F Damp=F
 DIIS: error= 4.50D-05 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -3058.39272588483     IErMin=12 ErrMin= 4.50D-05
 ErrMax= 4.50D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.21D-06 BMatP= 1.57D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.126D-03-0.296D-03-0.162D-02-0.314D-02-0.217D-02 0.110D-01
 Coeff-Com:  0.495D-01 0.795D-01-0.403D+00-0.870D+00 0.463D+00 0.168D+01
 Coeff:      0.126D-03-0.296D-03-0.162D-02-0.314D-02-0.217D-02 0.110D-01
 Coeff:      0.495D-01 0.795D-01-0.403D+00-0.870D+00 0.463D+00 0.168D+01
 Gap=     0.351 Goal=   None    Shift=    0.000
 Gap=     0.309 Goal=   None    Shift=    0.000
 RMSDP=7.24D-06 MaxDP=9.09D-04 DE=-4.12D-06 OVMax= 2.86D-03

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  2.95D-06    CP:  1.07D+00  3.39D-01  8.21D-01  8.04D-01  9.91D-01
                    CP:  9.10D-01  1.11D+00  1.31D+00  1.19D+00  2.28D+00
                    CP:  3.00D+00  2.41D+00
 E= -3058.39273170375     Delta-E=       -0.000005818921 Rises=F Damp=F
 DIIS: error= 3.30D-05 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -3058.39273170375     IErMin=13 ErrMin= 3.30D-05
 ErrMax= 3.30D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.78D-07 BMatP= 1.21D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.173D-03-0.300D-03-0.480D-03-0.177D-02-0.522D-02-0.378D-02
 Coeff-Com:  0.328D-01 0.150D+00 0.493D-01-0.591D+00-0.751D+00 0.679D+00
 Coeff-Com:  0.144D+01
 Coeff:      0.173D-03-0.300D-03-0.480D-03-0.177D-02-0.522D-02-0.378D-02
 Coeff:      0.328D-01 0.150D+00 0.493D-01-0.591D+00-0.751D+00 0.679D+00
 Coeff:      0.144D+01
 Gap=     0.351 Goal=   None    Shift=    0.000
 Gap=     0.309 Goal=   None    Shift=    0.000
 RMSDP=8.43D-06 MaxDP=9.81D-04 DE=-5.82D-06 OVMax= 3.27D-03

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  3.96D-06    CP:  1.07D+00  3.39D-01  8.22D-01  8.04D-01  9.92D-01
                    CP:  9.06D-01  1.11D+00  1.32D+00  1.25D+00  2.63D+00
                    CP:  3.00D+00  3.00D+00  2.81D+00
 E= -3058.39273590949     Delta-E=       -0.000004205740 Rises=F Damp=F
 DIIS: error= 1.95D-05 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -3058.39273590949     IErMin=14 ErrMin= 1.95D-05
 ErrMax= 1.95D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.17D-07 BMatP= 7.78D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.304D-05 0.486D-04 0.754D-03 0.108D-02-0.588D-03-0.613D-02
 Coeff-Com: -0.130D-01 0.705D-02 0.192D+00 0.246D+00-0.449D+00-0.702D+00
 Coeff-Com:  0.448D+00 0.128D+01
 Coeff:     -0.304D-05 0.486D-04 0.754D-03 0.108D-02-0.588D-03-0.613D-02
 Coeff:     -0.130D-01 0.705D-02 0.192D+00 0.246D+00-0.449D+00-0.702D+00
 Coeff:      0.448D+00 0.128D+01
 Gap=     0.351 Goal=   None    Shift=    0.000
 Gap=     0.309 Goal=   None    Shift=    0.000
 RMSDP=6.68D-06 MaxDP=7.67D-04 DE=-4.21D-06 OVMax= 2.53D-03

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  4.39D-06    CP:  1.07D+00  3.39D-01  8.22D-01  8.04D-01  9.94D-01
                    CP:  9.03D-01  1.10D+00  1.33D+00  1.28D+00  2.79D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  1.94D+00
 E= -3058.39273734056     Delta-E=       -0.000001431076 Rises=F Damp=F
 DIIS: error= 1.08D-05 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -3058.39273734056     IErMin=15 ErrMin= 1.08D-05
 ErrMax= 1.08D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.38D-08 BMatP= 2.17D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.295D-04 0.693D-04 0.272D-03 0.555D-03 0.155D-03-0.225D-02
 Coeff-Com: -0.884D-02-0.146D-01 0.496D-01 0.134D+00-0.484D-01-0.274D+00
 Coeff-Com: -0.489D-01 0.391D+00 0.821D+00
 Coeff:     -0.295D-04 0.693D-04 0.272D-03 0.555D-03 0.155D-03-0.225D-02
 Coeff:     -0.884D-02-0.146D-01 0.496D-01 0.134D+00-0.484D-01-0.274D+00
 Coeff:     -0.489D-01 0.391D+00 0.821D+00
 Gap=     0.351 Goal=   None    Shift=    0.000
 Gap=     0.309 Goal=   None    Shift=    0.000
 RMSDP=1.34D-06 MaxDP=1.56D-04 DE=-1.43D-06 OVMax= 4.78D-04

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  5.89D-07    CP:  1.07D+00  3.39D-01  8.22D-01  8.05D-01  9.94D-01
                    CP:  9.03D-01  1.10D+00  1.33D+00  1.29D+00  2.79D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.10D+00  1.21D+00
 E= -3058.39273747688     Delta-E=       -0.000000136314 Rises=F Damp=F
 DIIS: error= 9.96D-06 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -3058.39273747688     IErMin=16 ErrMin= 9.96D-06
 ErrMax= 9.96D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.77D-08 BMatP= 7.38D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.416D-05-0.242D-05-0.131D-03-0.153D-03 0.638D-04 0.563D-03
 Coeff-Com:  0.820D-03-0.154D-02-0.349D-01-0.491D-01 0.101D+00 0.158D+00
 Coeff-Com: -0.118D+00-0.332D+00 0.109D+00 0.117D+01
 Coeff:     -0.416D-05-0.242D-05-0.131D-03-0.153D-03 0.638D-04 0.563D-03
 Coeff:      0.820D-03-0.154D-02-0.349D-01-0.491D-01 0.101D+00 0.158D+00
 Coeff:     -0.118D+00-0.332D+00 0.109D+00 0.117D+01
 Gap=     0.351 Goal=   None    Shift=    0.000
 Gap=     0.309 Goal=   None    Shift=    0.000
 RMSDP=8.75D-07 MaxDP=1.07D-04 DE=-1.36D-07 OVMax= 2.66D-04

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  4.23D-07    CP:  1.07D+00  3.39D-01  8.22D-01  8.05D-01  9.94D-01
                    CP:  9.03D-01  1.10D+00  1.33D+00  1.29D+00  2.77D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.18D+00  1.33D+00
                    CP:  1.70D+00
 E= -3058.39273757575     Delta-E=       -0.000000098869 Rises=F Damp=F
 DIIS: error= 9.20D-06 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -3058.39273757575     IErMin=17 ErrMin= 9.20D-06
 ErrMax= 9.20D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.02D-08 BMatP= 3.77D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.141D-04-0.311D-04-0.856D-04-0.192D-03 0.139D-03 0.129D-02
 Coeff-Com:  0.241D-02 0.183D-02-0.160D-01-0.316D-01 0.285D-01 0.506D-01
 Coeff-Com:  0.145D-01-0.796D-01-0.289D+00-0.195D+00 0.151D+01
 Coeff:      0.141D-04-0.311D-04-0.856D-04-0.192D-03 0.139D-03 0.129D-02
 Coeff:      0.241D-02 0.183D-02-0.160D-01-0.316D-01 0.285D-01 0.506D-01
 Coeff:      0.145D-01-0.796D-01-0.289D+00-0.195D+00 0.151D+01
 Gap=     0.351 Goal=   None    Shift=    0.000
 Gap=     0.309 Goal=   None    Shift=    0.000
 RMSDP=8.28D-07 MaxDP=1.58D-04 DE=-9.89D-08 OVMax= 2.17D-04

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  3.85D-07    CP:  1.07D+00  3.39D-01  8.22D-01  8.05D-01  9.94D-01
                    CP:  9.03D-01  1.10D+00  1.33D+00  1.29D+00  2.75D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.23D+00  1.41D+00
                    CP:  2.37D+00  1.86D+00
 E= -3058.39273767895     Delta-E=       -0.000000103207 Rises=F Damp=F
 DIIS: error= 8.24D-06 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -3058.39273767895     IErMin=18 ErrMin= 8.24D-06
 ErrMax= 8.24D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.37D-08 BMatP= 3.02D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.764D-05-0.485D-05 0.819D-04 0.495D-04 0.160D-03 0.675D-03
 Coeff-Com:  0.515D-03-0.434D-03 0.130D-01 0.296D-01-0.523D-01-0.138D+00
 Coeff-Com:  0.921D-01 0.338D+00-0.151D+00-0.144D+01 0.644D-01 0.225D+01
 Coeff:      0.764D-05-0.485D-05 0.819D-04 0.495D-04 0.160D-03 0.675D-03
 Coeff:      0.515D-03-0.434D-03 0.130D-01 0.296D-01-0.523D-01-0.138D+00
 Coeff:      0.921D-01 0.338D+00-0.151D+00-0.144D+01 0.644D-01 0.225D+01
 Gap=     0.351 Goal=   None    Shift=    0.000
 Gap=     0.309 Goal=   None    Shift=    0.000
 RMSDP=1.62D-06 MaxDP=2.15D-04 DE=-1.03D-07 OVMax= 4.36D-04

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  6.25D-07    CP:  1.07D+00  3.39D-01  8.22D-01  8.05D-01  9.95D-01
                    CP:  9.03D-01  1.10D+00  1.33D+00  1.29D+00  2.73D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.31D+00  1.52D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00
 E= -3058.39273786941     Delta-E=       -0.000000190459 Rises=F Damp=F
 DIIS: error= 6.07D-06 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=19 EnMin= -3058.39273786941     IErMin=19 ErrMin= 6.07D-06
 ErrMax= 6.07D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.45D-08 BMatP= 2.37D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.983D-05 0.234D-04 0.932D-04 0.160D-03-0.128D-03-0.103D-02
 Coeff-Com: -0.173D-02 0.124D-02 0.115D-01 0.108D-01-0.334D-01-0.399D-01
 Coeff-Com:  0.181D-01 0.120D+00 0.164D+00-0.224D+00-0.138D+01 0.738D+00
 Coeff-Com:  0.161D+01
 Coeff:     -0.983D-05 0.234D-04 0.932D-04 0.160D-03-0.128D-03-0.103D-02
 Coeff:     -0.173D-02 0.124D-02 0.115D-01 0.108D-01-0.334D-01-0.399D-01
 Coeff:      0.181D-01 0.120D+00 0.164D+00-0.224D+00-0.138D+01 0.738D+00
 Coeff:      0.161D+01
 Gap=     0.351 Goal=   None    Shift=    0.000
 Gap=     0.309 Goal=   None    Shift=    0.000
 RMSDP=1.81D-06 MaxDP=2.50D-04 DE=-1.90D-07 OVMax= 5.18D-04

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  9.40D-07    CP:  1.07D+00  3.39D-01  8.22D-01  8.05D-01  9.95D-01
                    CP:  9.03D-01  1.10D+00  1.32D+00  1.30D+00  2.72D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.39D+00  1.63D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00
 E= -3058.39273802054     Delta-E=       -0.000000151127 Rises=F Damp=F
 DIIS: error= 3.53D-06 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -3058.39273802054     IErMin=20 ErrMin= 3.53D-06
 ErrMax= 3.53D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.31D-09 BMatP= 1.45D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.414D-05 0.196D-05-0.126D-04 0.189D-04-0.205D-03-0.996D-03
 Coeff-Com: -0.126D-02 0.162D-02 0.338D-02-0.101D-01 0.558D-02 0.598D-01
 Coeff-Com: -0.276D-01-0.166D+00 0.730D-01 0.816D+00-0.120D+00-0.131D+01
 Coeff-Com:  0.124D+00 0.156D+01
 Coeff:     -0.414D-05 0.196D-05-0.126D-04 0.189D-04-0.205D-03-0.996D-03
 Coeff:     -0.126D-02 0.162D-02 0.338D-02-0.101D-01 0.558D-02 0.598D-01
 Coeff:     -0.276D-01-0.166D+00 0.730D-01 0.816D+00-0.120D+00-0.131D+01
 Coeff:      0.124D+00 0.156D+01
 Gap=     0.351 Goal=   None    Shift=    0.000
 Gap=     0.309 Goal=   None    Shift=    0.000
 RMSDP=1.41D-06 MaxDP=1.89D-04 DE=-1.51D-07 OVMax= 3.96D-04

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -3058.39273808287     Delta-E=       -0.000000062332 Rises=F Damp=F
 DIIS: error= 1.52D-06 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -3058.39273808287     IErMin=20 ErrMin= 1.52D-06
 ErrMax= 1.52D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.44D-09 BMatP= 6.31D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.461D-05-0.441D-04-0.421D-04 0.143D-03 0.396D-03-0.255D-03
 Coeff-Com: -0.386D-02-0.712D-02 0.372D-02 0.340D-01 0.221D-01-0.390D-01
 Coeff-Com: -0.103D+00 0.329D-02 0.413D+00 0.455D+00-0.767D+00-0.654D+00
 Coeff-Com:  0.529D+00 0.111D+01
 Coeff:     -0.461D-05-0.441D-04-0.421D-04 0.143D-03 0.396D-03-0.255D-03
 Coeff:     -0.386D-02-0.712D-02 0.372D-02 0.340D-01 0.221D-01-0.390D-01
 Coeff:     -0.103D+00 0.329D-02 0.413D+00 0.455D+00-0.767D+00-0.654D+00
 Coeff:      0.529D+00 0.111D+01
 Gap=     0.351 Goal=   None    Shift=    0.000
 Gap=     0.309 Goal=   None    Shift=    0.000
 RMSDP=7.77D-07 MaxDP=9.78D-05 DE=-6.23D-08 OVMax= 2.08D-04

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  7.62D-07    CP:  1.00D+00
 E= -3058.39273809736     Delta-E=       -0.000000014486 Rises=F Damp=F
 DIIS: error= 9.23D-07 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -3058.39273809736     IErMin=20 ErrMin= 9.23D-07
 ErrMax= 9.23D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.94D-10 BMatP= 2.44D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.619D-05-0.627D-05 0.146D-03 0.515D-03 0.198D-03-0.229D-02
 Coeff-Com: -0.505D-02 0.532D-02 0.164D-01-0.143D-01-0.135D-01 0.246D-01
 Coeff-Com:  0.103D-01-0.145D+00 0.518D-01 0.268D+00-0.134D+00-0.405D+00
 Coeff-Com:  0.186D+00 0.116D+01
 Coeff:     -0.619D-05-0.627D-05 0.146D-03 0.515D-03 0.198D-03-0.229D-02
 Coeff:     -0.505D-02 0.532D-02 0.164D-01-0.143D-01-0.135D-01 0.246D-01
 Coeff:      0.103D-01-0.145D+00 0.518D-01 0.268D+00-0.134D+00-0.405D+00
 Coeff:      0.186D+00 0.116D+01
 Gap=     0.351 Goal=   None    Shift=    0.000
 Gap=     0.309 Goal=   None    Shift=    0.000
 RMSDP=3.46D-07 MaxDP=4.43D-05 DE=-1.45D-08 OVMax= 7.85D-05

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  1.45D-07    CP:  1.00D+00  1.41D+00
 E= -3058.39273809964     Delta-E=       -0.000000002277 Rises=F Damp=F
 DIIS: error= 9.16D-07 at cycle  23 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -3058.39273809964     IErMin=20 ErrMin= 9.16D-07
 ErrMax= 9.16D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.32D-10 BMatP= 5.94D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.219D-05-0.583D-05 0.428D-04 0.129D-03 0.451D-03-0.485D-03
 Coeff-Com: -0.254D-02-0.179D-02-0.598D-04 0.383D-02 0.126D-01-0.215D-02
 Coeff-Com: -0.775D-01-0.553D-01 0.153D+00 0.781D-01-0.144D+00-0.162D+00
 Coeff-Com:  0.173D+00 0.103D+01
 Coeff:     -0.219D-05-0.583D-05 0.428D-04 0.129D-03 0.451D-03-0.485D-03
 Coeff:     -0.254D-02-0.179D-02-0.598D-04 0.383D-02 0.126D-01-0.215D-02
 Coeff:     -0.775D-01-0.553D-01 0.153D+00 0.781D-01-0.144D+00-0.162D+00
 Coeff:      0.173D+00 0.103D+01
 Gap=     0.351 Goal=   None    Shift=    0.000
 Gap=     0.309 Goal=   None    Shift=    0.000
 RMSDP=9.55D-08 MaxDP=1.27D-05 DE=-2.28D-09 OVMax= 1.95D-05

 Cycle  24  Pass 1  IDiag  1:
 RMSU=  5.56D-08    CP:  1.00D+00  1.51D+00  1.05D+00
 E= -3058.39273809982     Delta-E=       -0.000000000189 Rises=F Damp=F
 DIIS: error= 8.51D-07 at cycle  24 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -3058.39273809982     IErMin=20 ErrMin= 8.51D-07
 ErrMax= 8.51D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.14D-11 BMatP= 1.32D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.807D-05-0.498D-04-0.324D-04 0.133D-03 0.552D-03-0.568D-03
 Coeff-Com: -0.147D-02 0.198D-02 0.136D-02-0.470D-02-0.246D-02 0.242D-01
 Coeff-Com: -0.464D-02-0.395D-01 0.132D-01 0.571D-01-0.178D-01-0.164D+00
 Coeff-Com: -0.381D-01 0.117D+01
 Coeff:     -0.807D-05-0.498D-04-0.324D-04 0.133D-03 0.552D-03-0.568D-03
 Coeff:     -0.147D-02 0.198D-02 0.136D-02-0.470D-02-0.246D-02 0.242D-01
 Coeff:     -0.464D-02-0.395D-01 0.132D-01 0.571D-01-0.178D-01-0.164D+00
 Coeff:     -0.381D-01 0.117D+01
 Gap=     0.351 Goal=   None    Shift=    0.000
 Gap=     0.309 Goal=   None    Shift=    0.000
 RMSDP=3.70D-08 MaxDP=1.26D-05 DE=-1.89D-10 OVMax= 7.52D-06

 Cycle  25  Pass 1  IDiag  1:
 RMSU=  3.23D-08    CP:  1.00D+00  1.53D+00  1.10D+00  1.13D+00
 E= -3058.39273810010     Delta-E=       -0.000000000271 Rises=F Damp=F
 DIIS: error= 7.71D-07 at cycle  25 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -3058.39273810010     IErMin=20 ErrMin= 7.71D-07
 ErrMax= 7.71D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.71D-11 BMatP= 7.14D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.240D-04-0.431D-04-0.184D-03 0.328D-03 0.152D-02 0.736D-03
 Coeff-Com: -0.625D-03-0.194D-02-0.562D-02 0.244D-02 0.423D-01 0.217D-01
 Coeff-Com: -0.829D-01-0.346D-01 0.863D-01 0.842D-01-0.124D+00-0.610D+00
 Coeff-Com:  0.143D+00 0.148D+01
 Coeff:     -0.240D-04-0.431D-04-0.184D-03 0.328D-03 0.152D-02 0.736D-03
 Coeff:     -0.625D-03-0.194D-02-0.562D-02 0.244D-02 0.423D-01 0.217D-01
 Coeff:     -0.829D-01-0.346D-01 0.863D-01 0.842D-01-0.124D+00-0.610D+00
 Coeff:      0.143D+00 0.148D+01
 Gap=     0.351 Goal=   None    Shift=    0.000
 Gap=     0.309 Goal=   None    Shift=    0.000
 RMSDP=3.14D-08 MaxDP=4.73D-06 DE=-2.71D-10 OVMax= 1.24D-05

 Cycle  26  Pass 1  IDiag  1:
 RMSU=  2.39D-08    CP:  1.00D+00  1.54D+00  1.16D+00  1.37D+00  1.16D+00
 E= -3058.39273810032     Delta-E=       -0.000000000228 Rises=F Damp=F
 DIIS: error= 6.34D-07 at cycle  26 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -3058.39273810032     IErMin=20 ErrMin= 6.34D-07
 ErrMax= 6.34D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.01D-11 BMatP= 5.71D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.547D-04-0.153D-03-0.695D-03 0.651D-03 0.275D-02-0.165D-03
 Coeff-Com: -0.360D-02-0.162D-02 0.496D-02 0.575D-02 0.231D-01-0.166D-01
 Coeff-Com: -0.397D-01-0.936D-02 0.649D-01 0.128D+00-0.199D+00-0.146D+01
 Coeff-Com:  0.487D+00 0.201D+01
 Coeff:     -0.547D-04-0.153D-03-0.695D-03 0.651D-03 0.275D-02-0.165D-03
 Coeff:     -0.360D-02-0.162D-02 0.496D-02 0.575D-02 0.231D-01-0.166D-01
 Coeff:     -0.397D-01-0.936D-02 0.649D-01 0.128D+00-0.199D+00-0.146D+01
 Coeff:      0.487D+00 0.201D+01
 Gap=     0.351 Goal=   None    Shift=    0.000
 Gap=     0.309 Goal=   None    Shift=    0.000
 RMSDP=6.23D-08 MaxDP=1.15D-05 DE=-2.28D-10 OVMax= 2.60D-05

 Cycle  27  Pass 1  IDiag  1:
 RMSU=  2.14D-08    CP:  1.00D+00  1.56D+00  1.17D+00  1.59D+00  2.50D+00
                    CP:  2.40D+00
 E= -3058.39273810057     Delta-E=       -0.000000000246 Rises=F Damp=F
 DIIS: error= 3.50D-07 at cycle  27 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -3058.39273810057     IErMin=20 ErrMin= 3.50D-07
 ErrMax= 3.50D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.50D-11 BMatP= 4.01D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.172D-03-0.141D-03-0.972D-03-0.234D-03 0.741D-03 0.709D-03
 Coeff-Com:  0.224D-02-0.825D-03-0.238D-01-0.578D-02 0.458D-01 0.102D-01
 Coeff-Com: -0.575D-01-0.381D-01 0.119D+00 0.364D+00-0.470D+00-0.950D+00
 Coeff-Com:  0.514D+00 0.149D+01
 Coeff:      0.172D-03-0.141D-03-0.972D-03-0.234D-03 0.741D-03 0.709D-03
 Coeff:      0.224D-02-0.825D-03-0.238D-01-0.578D-02 0.458D-01 0.102D-01
 Coeff:     -0.575D-01-0.381D-01 0.119D+00 0.364D+00-0.470D+00-0.950D+00
 Coeff:      0.514D+00 0.149D+01
 Gap=     0.351 Goal=   None    Shift=    0.000
 Gap=     0.309 Goal=   None    Shift=    0.000
 RMSDP=5.28D-08 MaxDP=6.54D-06 DE=-2.46D-10 OVMax= 2.33D-05

 Cycle  28  Pass 1  IDiag  1:
 RMSU=  3.08D-08    CP:  1.00D+00  1.57D+00  1.15D+00  1.78D+00  3.00D+00
                    CP:  3.00D+00  1.84D+00
 E= -3058.39273810052     Delta-E=        0.000000000050 Rises=F Damp=F
 DIIS: error= 9.39D-08 at cycle  28 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -3058.39273810057     IErMin=20 ErrMin= 9.39D-08
 ErrMax= 9.39D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.12D-12 BMatP= 1.50D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.172D-03-0.173D-03-0.578D-03 0.722D-04 0.857D-03 0.548D-03
 Coeff-Com: -0.138D-02-0.568D-02-0.634D-02 0.135D-01 0.108D-01-0.115D-01
 Coeff-Com: -0.239D-01-0.365D-03 0.145D+00 0.250D+00-0.433D+00-0.375D+00
 Coeff-Com:  0.509D+00 0.928D+00
 Coeff:      0.172D-03-0.173D-03-0.578D-03 0.722D-04 0.857D-03 0.548D-03
 Coeff:     -0.138D-02-0.568D-02-0.634D-02 0.135D-01 0.108D-01-0.115D-01
 Coeff:     -0.239D-01-0.365D-03 0.145D+00 0.250D+00-0.433D+00-0.375D+00
 Coeff:      0.509D+00 0.928D+00
 Gap=     0.351 Goal=   None    Shift=    0.000
 Gap=     0.309 Goal=   None    Shift=    0.000
 RMSDP=2.10D-08 MaxDP=7.98D-06 DE= 5.00D-11 OVMax= 7.05D-06

 Cycle  29  Pass 1  IDiag  1:
 RMSU=  1.50D-08    CP:  1.00D+00  1.58D+00  1.14D+00  1.73D+00  3.00D+00
                    CP:  3.00D+00  2.30D+00  1.31D+00
 E= -3058.39273810062     Delta-E=       -0.000000000099 Rises=F Damp=F
 DIIS: error= 2.28D-08 at cycle  29 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -3058.39273810062     IErMin=20 ErrMin= 2.28D-08
 ErrMax= 2.28D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.01D-13 BMatP= 3.12D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.149D-04 0.108D-03 0.145D-03-0.208D-03-0.650D-03 0.651D-03
 Coeff-Com:  0.427D-02-0.338D-02-0.481D-02 0.292D-02 0.645D-02-0.874D-03
 Coeff-Com: -0.175D-01-0.210D-01 0.105D+00 0.665D-01-0.120D+00-0.186D+00
 Coeff-Com:  0.156D+00 0.101D+01
 Coeff:     -0.149D-04 0.108D-03 0.145D-03-0.208D-03-0.650D-03 0.651D-03
 Coeff:      0.427D-02-0.338D-02-0.481D-02 0.292D-02 0.645D-02-0.874D-03
 Coeff:     -0.175D-01-0.210D-01 0.105D+00 0.665D-01-0.120D+00-0.186D+00
 Coeff:      0.156D+00 0.101D+01
 Gap=     0.351 Goal=   None    Shift=    0.000
 Gap=     0.309 Goal=   None    Shift=    0.000
 RMSDP=5.85D-09 MaxDP=1.94D-06 DE=-9.91D-11 OVMax= 1.69D-06

 Cycle  30  Pass 1  IDiag  1:
 RMSU=  3.04D-09    CP:  1.00D+00  1.58D+00  1.13D+00  1.71D+00  3.00D+00
                    CP:  3.00D+00  2.42D+00  1.43D+00  1.08D+00
 E= -3058.39273810076     Delta-E=       -0.000000000136 Rises=F Damp=F
 DIIS: error= 1.77D-08 at cycle  30 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -3058.39273810076     IErMin=20 ErrMin= 1.77D-08
 ErrMax= 1.77D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.73D-13 BMatP= 6.01D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.779D-04 0.343D-04-0.160D-03-0.299D-03 0.541D-03 0.277D-02
 Coeff-Com: -0.149D-02-0.418D-02 0.813D-03 0.570D-02 0.203D-02-0.127D-01
 Coeff-Com: -0.310D-01 0.348D-01 0.887D-01-0.199D-01-0.153D+00-0.638D-01
 Coeff-Com:  0.363D+00 0.787D+00
 Coeff:      0.779D-04 0.343D-04-0.160D-03-0.299D-03 0.541D-03 0.277D-02
 Coeff:     -0.149D-02-0.418D-02 0.813D-03 0.570D-02 0.203D-02-0.127D-01
 Coeff:     -0.310D-01 0.348D-01 0.887D-01-0.199D-01-0.153D+00-0.638D-01
 Coeff:      0.363D+00 0.787D+00
 Gap=     0.351 Goal=   None    Shift=    0.000
 Gap=     0.309 Goal=   None    Shift=    0.000
 RMSDP=2.39D-09 MaxDP=7.21D-07 DE=-1.36D-10 OVMax= 3.42D-07

 Error on total polarization charges =  0.01357
 SCF Done:  E(UBHandHLYP) =  -3058.39273810     A.U. after   30 cycles
            NFock= 30  Conv=0.24D-08     -V/T= 2.0016
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7522 S= 0.5011
 <L.S>= 0.000000000000E+00
 KE= 3.053504679739D+03 PE=-1.239569434863D+04 EE= 3.691553147456D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7522,   after     0.7500
 Leave Link  502 at Fri Apr  2 12:47:03 2021, MaxMem=  4294967296 cpu:     19437.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   673
 NBasis=   673 NAE=    97 NBE=    96 NFC=     0 NFV=     0
 NROrb=    673 NOA=    97 NOB=    96 NVA=   576 NVB=   577

 **** Warning!!: The largest alpha MO coefficient is  0.12202982D+03


 **** Warning!!: The largest beta MO coefficient is  0.11315647D+03

 Leave Link  801 at Fri Apr  2 12:47:03 2021, MaxMem=  4294967296 cpu:         0.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1101.exe)
 Using compressed storage, NAtomX=    47.
 Will process     48 centers per pass.
 Leave Link 1101 at Fri Apr  2 12:47:07 2021, MaxMem=  4294967296 cpu:        53.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Fri Apr  2 12:47:08 2021, MaxMem=  4294967296 cpu:         1.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    47.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966816.
 G2DrvN: will do    48 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     233
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Fri Apr  2 13:08:29 2021, MaxMem=  4294967296 cpu:     20397.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=11111111111111111111111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294965476 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 790000000 NMat= 144 IRICut=     360 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=  144 NMatS0=    144 NMatT0=    0 NMatD0=  144 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are   144 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
    141 vectors produced by pass  0 Test12= 1.11D-13 1.00D-09 XBig12= 1.64D+02 1.55D+00.
 AX will form   141 AO Fock derivatives at one time.
    141 vectors produced by pass  1 Test12= 1.11D-13 1.00D-09 XBig12= 1.42D+01 5.66D-01.
    141 vectors produced by pass  2 Test12= 1.11D-13 1.00D-09 XBig12= 3.00D-01 7.16D-02.
    141 vectors produced by pass  3 Test12= 1.11D-13 1.00D-09 XBig12= 2.68D-03 3.56D-03.
    141 vectors produced by pass  4 Test12= 1.11D-13 1.00D-09 XBig12= 2.32D-05 4.81D-04.
    141 vectors produced by pass  5 Test12= 1.11D-13 1.00D-09 XBig12= 2.08D-07 2.67D-05.
    108 vectors produced by pass  6 Test12= 1.11D-13 1.00D-09 XBig12= 1.44D-09 2.36D-06.
     36 vectors produced by pass  7 Test12= 1.11D-13 1.00D-09 XBig12= 1.23D-11 1.78D-07.
      3 vectors produced by pass  8 Test12= 1.11D-13 1.00D-09 XBig12= 1.57D-13 2.15D-08.
      3 vectors produced by pass  9 Test12= 1.11D-13 1.00D-09 XBig12= 1.00D-14 7.24D-09.
      2 vectors produced by pass 10 Test12= 1.11D-13 1.00D-09 XBig12= 1.65D-15 2.60D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 3.02D-14
 Solved reduced A of dimension   998 with   144 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      229.12 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Fri Apr  2 15:31:30 2021, MaxMem=  4294967296 cpu:    136665.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l601.exe)
 Copying SCF densities to generalized density rwf, IOpCl= 1 IROHF=0.

 **********************************************************************

            Population analysis using the SCF density.

 **********************************************************************

 Orbital symmetries:
 Alpha Orbitals:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
 Beta  Orbitals:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A)
 The electronic state is 2-A.
 Alpha  occ. eigenvalues -- -325.39650-102.76822 -39.76974 -34.85145 -34.84658
 Alpha  occ. eigenvalues --  -34.81092 -19.77347 -19.76748 -19.74916 -19.74783
 Alpha  occ. eigenvalues --  -19.73546 -19.71852 -14.93802 -14.83148 -10.77993
 Alpha  occ. eigenvalues --  -10.77784 -10.68893 -10.66016 -10.62402 -10.61207
 Alpha  occ. eigenvalues --  -10.58642 -10.58506 -10.57807 -10.57633  -9.84514
 Alpha  occ. eigenvalues --   -7.49562  -7.49281  -7.49233  -4.80027  -3.25608
 Alpha  occ. eigenvalues --   -3.24661  -3.17609  -1.32253  -1.31254  -1.22672
 Alpha  occ. eigenvalues --   -1.22161  -1.21998  -1.21701  -1.15785  -1.06874
 Alpha  occ. eigenvalues --   -0.96409  -0.93600  -0.89112  -0.87749  -0.85835
 Alpha  occ. eigenvalues --   -0.81406  -0.80082  -0.76205  -0.75464  -0.71113
 Alpha  occ. eigenvalues --   -0.69764  -0.69591  -0.68836  -0.68700  -0.68251
 Alpha  occ. eigenvalues --   -0.67497  -0.65929  -0.63909  -0.63578  -0.61381
 Alpha  occ. eigenvalues --   -0.61204  -0.59285  -0.59231  -0.58588  -0.57498
 Alpha  occ. eigenvalues --   -0.57321  -0.56831  -0.56537  -0.56265  -0.56068
 Alpha  occ. eigenvalues --   -0.54662  -0.53960  -0.52372  -0.52234  -0.51745
 Alpha  occ. eigenvalues --   -0.51418  -0.50396  -0.48433  -0.47694  -0.47318
 Alpha  occ. eigenvalues --   -0.47007  -0.46606  -0.46252  -0.45207  -0.44218
 Alpha  occ. eigenvalues --   -0.44003  -0.43177  -0.42665  -0.42241  -0.41951
 Alpha  occ. eigenvalues --   -0.40964  -0.40756  -0.40262  -0.39380  -0.37194
 Alpha  occ. eigenvalues --   -0.36374  -0.36204
 Alpha virt. eigenvalues --   -0.01055   0.00095   0.00635   0.01037   0.01131
 Alpha virt. eigenvalues --    0.01675   0.02151   0.02623   0.02825   0.03718
 Alpha virt. eigenvalues --    0.04007   0.04171   0.04321   0.04474   0.05045
 Alpha virt. eigenvalues --    0.05443   0.05687   0.05855   0.06508   0.06917
 Alpha virt. eigenvalues --    0.07039   0.07635   0.08001   0.08372   0.08439
 Alpha virt. eigenvalues --    0.08913   0.09341   0.09624   0.09656   0.10186
 Alpha virt. eigenvalues --    0.10556   0.11099   0.11232   0.11650   0.11752
 Alpha virt. eigenvalues --    0.12294   0.12370   0.12661   0.12878   0.13377
 Alpha virt. eigenvalues --    0.13555   0.13865   0.14105   0.14288   0.14582
 Alpha virt. eigenvalues --    0.14689   0.14741   0.15028   0.15285   0.15607
 Alpha virt. eigenvalues --    0.15787   0.15859   0.16089   0.16377   0.16420
 Alpha virt. eigenvalues --    0.16713   0.16845   0.17105   0.17405   0.17732
 Alpha virt. eigenvalues --    0.17974   0.18055   0.18094   0.18290   0.18933
 Alpha virt. eigenvalues --    0.18934   0.19480   0.19614   0.20173   0.20185
 Alpha virt. eigenvalues --    0.20409   0.20682   0.20923   0.21096   0.21264
 Alpha virt. eigenvalues --    0.21944   0.22194   0.22282   0.22538   0.22807
 Alpha virt. eigenvalues --    0.22989   0.23625   0.23680   0.23980   0.24191
 Alpha virt. eigenvalues --    0.24322   0.25037   0.25257   0.25434   0.26349
 Alpha virt. eigenvalues --    0.26394   0.26503   0.27044   0.27351   0.27722
 Alpha virt. eigenvalues --    0.27733   0.28330   0.28398   0.28532   0.28908
 Alpha virt. eigenvalues --    0.29529   0.29624   0.30109   0.30473   0.30694
 Alpha virt. eigenvalues --    0.30783   0.31013   0.31585   0.32022   0.32283
 Alpha virt. eigenvalues --    0.32356   0.32929   0.33166   0.33815   0.33885
 Alpha virt. eigenvalues --    0.34165   0.34800   0.34931   0.35362   0.35819
 Alpha virt. eigenvalues --    0.36020   0.36261   0.36622   0.36895   0.37441
 Alpha virt. eigenvalues --    0.37829   0.38292   0.38796   0.39116   0.39220
 Alpha virt. eigenvalues --    0.39462   0.39957   0.40559   0.41209   0.41337
 Alpha virt. eigenvalues --    0.42096   0.42576   0.43165   0.43906   0.44365
 Alpha virt. eigenvalues --    0.44810   0.45294   0.45710   0.46059   0.46944
 Alpha virt. eigenvalues --    0.47594   0.47816   0.48480   0.49414   0.50185
 Alpha virt. eigenvalues --    0.50483   0.51346   0.51853   0.52082   0.52279
 Alpha virt. eigenvalues --    0.53018   0.53587   0.54679   0.55005   0.55998
 Alpha virt. eigenvalues --    0.56247   0.56583   0.56920   0.57119   0.57545
 Alpha virt. eigenvalues --    0.59241   0.59451   0.60165   0.60231   0.60749
 Alpha virt. eigenvalues --    0.62030   0.62603   0.62767   0.63707   0.63868
 Alpha virt. eigenvalues --    0.64845   0.65067   0.65382   0.66305   0.67288
 Alpha virt. eigenvalues --    0.67504   0.68066   0.68848   0.69791   0.70681
 Alpha virt. eigenvalues --    0.71103   0.71542   0.72058   0.72328   0.73300
 Alpha virt. eigenvalues --    0.73928   0.74272   0.74484   0.74798   0.75211
 Alpha virt. eigenvalues --    0.75983   0.76460   0.77261   0.78005   0.78173
 Alpha virt. eigenvalues --    0.78638   0.79072   0.79759   0.80046   0.80891
 Alpha virt. eigenvalues --    0.81191   0.81585   0.82238   0.83246   0.83714
 Alpha virt. eigenvalues --    0.83974   0.84978   0.85778   0.86756   0.86852
 Alpha virt. eigenvalues --    0.87523   0.88677   0.88879   0.89631   0.90942
 Alpha virt. eigenvalues --    0.92109   0.92827   0.94815   0.96008   0.98693
 Alpha virt. eigenvalues --    0.99350   1.00434   1.02960   1.03391   1.03742
 Alpha virt. eigenvalues --    1.05121   1.05966   1.06385   1.07628   1.08425
 Alpha virt. eigenvalues --    1.08731   1.10264   1.11379   1.11670   1.13493
 Alpha virt. eigenvalues --    1.14477   1.15702   1.16410   1.17331   1.17805
 Alpha virt. eigenvalues --    1.18305   1.18713   1.20106   1.21127   1.21158
 Alpha virt. eigenvalues --    1.22968   1.24159   1.25455   1.25625   1.26118
 Alpha virt. eigenvalues --    1.26870   1.27561   1.27998   1.28622   1.29718
 Alpha virt. eigenvalues --    1.30181   1.31040   1.31530   1.33994   1.34323
 Alpha virt. eigenvalues --    1.35437   1.36525   1.36934   1.39330   1.40132
 Alpha virt. eigenvalues --    1.40914   1.41374   1.43974   1.45250   1.47835
 Alpha virt. eigenvalues --    1.48205   1.49213   1.50019   1.51268   1.52344
 Alpha virt. eigenvalues --    1.53544   1.54238   1.55137   1.56123   1.56703
 Alpha virt. eigenvalues --    1.57518   1.57894   1.58550   1.59563   1.60453
 Alpha virt. eigenvalues --    1.61363   1.61497   1.62311   1.62961   1.63382
 Alpha virt. eigenvalues --    1.64127   1.64610   1.66086   1.67046   1.67489
 Alpha virt. eigenvalues --    1.68649   1.69156   1.69467   1.69981   1.70592
 Alpha virt. eigenvalues --    1.71271   1.72031   1.73213   1.73490   1.73985
 Alpha virt. eigenvalues --    1.75057   1.75802   1.76961   1.77239   1.77844
 Alpha virt. eigenvalues --    1.78031   1.78435   1.79071   1.79453   1.80642
 Alpha virt. eigenvalues --    1.81616   1.82230   1.83192   1.84457   1.84988
 Alpha virt. eigenvalues --    1.86191   1.86663   1.87384   1.87643   1.88251
 Alpha virt. eigenvalues --    1.89025   1.89890   1.90073   1.91841   1.92404
 Alpha virt. eigenvalues --    1.93962   1.94346   1.95659   1.96063   1.98057
 Alpha virt. eigenvalues --    1.98916   1.99310   2.00891   2.03173   2.03892
 Alpha virt. eigenvalues --    2.05888   2.06596   2.07294   2.07729   2.08420
 Alpha virt. eigenvalues --    2.09109   2.10263   2.10856   2.12477   2.13540
 Alpha virt. eigenvalues --    2.13699   2.15010   2.15973   2.16801   2.18833
 Alpha virt. eigenvalues --    2.18886   2.19492   2.20012   2.22235   2.23155
 Alpha virt. eigenvalues --    2.23503   2.25167   2.25501   2.27021   2.27256
 Alpha virt. eigenvalues --    2.28408   2.30598   2.31267   2.31511   2.33175
 Alpha virt. eigenvalues --    2.35502   2.35873   2.36735   2.37001   2.38252
 Alpha virt. eigenvalues --    2.41894   2.42820   2.44278   2.45584   2.46188
 Alpha virt. eigenvalues --    2.47532   2.49379   2.50213   2.51201   2.51874
 Alpha virt. eigenvalues --    2.54944   2.57924   2.59703   2.61731   2.62588
 Alpha virt. eigenvalues --    2.63166   2.63713   2.64122   2.64524   2.65349
 Alpha virt. eigenvalues --    2.65584   2.66305   2.67585   2.68523   2.69313
 Alpha virt. eigenvalues --    2.70018   2.70890   2.71350   2.72502   2.72840
 Alpha virt. eigenvalues --    2.73308   2.73997   2.75057   2.75222   2.76919
 Alpha virt. eigenvalues --    2.78205   2.78933   2.79040   2.80332   2.80592
 Alpha virt. eigenvalues --    2.81363   2.82964   2.83802   2.85374   2.86151
 Alpha virt. eigenvalues --    2.86959   2.87356   2.88524   2.89223   2.90084
 Alpha virt. eigenvalues --    2.91032   2.91958   2.92982   2.95404   2.95933
 Alpha virt. eigenvalues --    2.97702   2.98998   3.00024   3.02604   3.03382
 Alpha virt. eigenvalues --    3.04900   3.05431   3.06556   3.08075   3.09610
 Alpha virt. eigenvalues --    3.11646   3.12143   3.12459   3.13882   3.14589
 Alpha virt. eigenvalues --    3.16586   3.17626   3.18007   3.18509   3.20082
 Alpha virt. eigenvalues --    3.21405   3.22407   3.25572   3.25831   3.26483
 Alpha virt. eigenvalues --    3.27526   3.28836   3.31661   3.32094   3.33345
 Alpha virt. eigenvalues --    3.34562   3.35266   3.38607   3.39753   3.40359
 Alpha virt. eigenvalues --    3.41950   3.42387   3.43979   3.48389   3.52264
 Alpha virt. eigenvalues --    3.60123   3.62083   3.70628   3.73574   3.74248
 Alpha virt. eigenvalues --    3.75502   3.81196   3.82943   3.85017   3.86300
 Alpha virt. eigenvalues --    3.92964   3.94714   3.94936   3.95118   3.95429
 Alpha virt. eigenvalues --    3.97230   3.98126   3.98736   3.99037   3.99695
 Alpha virt. eigenvalues --    4.00050   4.01025   4.01727   4.02228   4.03120
 Alpha virt. eigenvalues --    4.08557   4.10319   4.12118   4.12220   4.15689
 Alpha virt. eigenvalues --    4.17334   4.20040   4.23853   4.26893   4.30619
 Alpha virt. eigenvalues --    4.35619   4.43071   4.45320   4.46176   4.47293
 Alpha virt. eigenvalues --    4.51590   4.81377   4.84762   4.92966   4.95544
 Alpha virt. eigenvalues --    5.03252   5.21377   5.21653   5.25385   5.28489
 Alpha virt. eigenvalues --    5.29811   5.31642   5.44499   5.46849   5.60859
 Alpha virt. eigenvalues --    5.61634   5.63345   5.64607   5.84029   5.84597
 Alpha virt. eigenvalues --    5.85778   5.88986   6.12144   6.14677   7.61365
 Alpha virt. eigenvalues --    7.64845   7.65542   7.74780   7.79720  10.14364
 Alpha virt. eigenvalues --   10.16072  10.20188  10.32256  24.19888  24.22808
 Alpha virt. eigenvalues --   24.25460  24.26902  24.28089  24.29966  24.40492
 Alpha virt. eigenvalues --   24.41418  24.42234  24.42589  26.40615  26.52614
 Alpha virt. eigenvalues --   26.91857  32.91081  36.04516  36.12948  43.73532
 Alpha virt. eigenvalues --   43.74303  43.86127  50.49123  50.50017  50.52429
 Alpha virt. eigenvalues --   50.54119  50.62202  50.63228 185.45092 217.24815
 Alpha virt. eigenvalues --  982.23995
  Beta  occ. eigenvalues -- -325.39647-102.76760 -39.73928 -34.81342 -34.81148
  Beta  occ. eigenvalues --  -34.80322 -19.77338 -19.76748 -19.74758 -19.74632
  Beta  occ. eigenvalues --  -19.73380 -19.71856 -14.93803 -14.83153 -10.78001
  Beta  occ. eigenvalues --  -10.77784 -10.68893 -10.66014 -10.62402 -10.61207
  Beta  occ. eigenvalues --  -10.58642 -10.58506 -10.57806 -10.57633  -9.84452
  Beta  occ. eigenvalues --   -7.49348  -7.49245  -7.49199  -4.73208  -3.15566
  Beta  occ. eigenvalues --   -3.14692  -3.14520  -1.32143  -1.31256  -1.22421
  Beta  occ. eigenvalues --   -1.21860  -1.21752  -1.21632  -1.15786  -1.06873
  Beta  occ. eigenvalues --   -0.96409  -0.93599  -0.88635  -0.87720  -0.85820
  Beta  occ. eigenvalues --   -0.81405  -0.80082  -0.76204  -0.75368  -0.71113
  Beta  occ. eigenvalues --   -0.69631  -0.69319  -0.68556  -0.68479  -0.68243
  Beta  occ. eigenvalues --   -0.66493  -0.63864  -0.63400  -0.61255  -0.61192
  Beta  occ. eigenvalues --   -0.59212  -0.59053  -0.58783  -0.57481  -0.57357
  Beta  occ. eigenvalues --   -0.56599  -0.55739  -0.54677  -0.53705  -0.53416
  Beta  occ. eigenvalues --   -0.53128  -0.52318  -0.51976  -0.51729  -0.51084
  Beta  occ. eigenvalues --   -0.50288  -0.48390  -0.47631  -0.47346  -0.46941
  Beta  occ. eigenvalues --   -0.46265  -0.45967  -0.45225  -0.44210  -0.44040
  Beta  occ. eigenvalues --   -0.43280  -0.42668  -0.42239  -0.41995  -0.41087
  Beta  occ. eigenvalues --   -0.40738  -0.40580  -0.40175  -0.37425  -0.36182
  Beta  occ. eigenvalues --   -0.35971
  Beta virt. eigenvalues --   -0.05090  -0.01002   0.00130   0.00648   0.01046
  Beta virt. eigenvalues --    0.01138   0.01680   0.02185   0.02625   0.02838
  Beta virt. eigenvalues --    0.03765   0.04036   0.04191   0.04332   0.04486
  Beta virt. eigenvalues --    0.05053   0.05449   0.05700   0.05881   0.06512
  Beta virt. eigenvalues --    0.06922   0.07052   0.07649   0.08007   0.08377
  Beta virt. eigenvalues --    0.08456   0.08923   0.09347   0.09634   0.09658
  Beta virt. eigenvalues --    0.10196   0.10563   0.11114   0.11272   0.11663
  Beta virt. eigenvalues --    0.11783   0.12309   0.12420   0.12671   0.12907
  Beta virt. eigenvalues --    0.13436   0.13564   0.13870   0.14123   0.14336
  Beta virt. eigenvalues --    0.14586   0.14717   0.14752   0.15060   0.15294
  Beta virt. eigenvalues --    0.15633   0.15793   0.15893   0.16101   0.16399
  Beta virt. eigenvalues --    0.16461   0.16760   0.16849   0.17116   0.17413
  Beta virt. eigenvalues --    0.17743   0.17989   0.18061   0.18118   0.18322
  Beta virt. eigenvalues --    0.18940   0.18947   0.19498   0.19622   0.20182
  Beta virt. eigenvalues --    0.20190   0.20417   0.20696   0.20937   0.21110
  Beta virt. eigenvalues --    0.21290   0.21962   0.22211   0.22300   0.22559
  Beta virt. eigenvalues --    0.22834   0.23003   0.23635   0.23690   0.23991
  Beta virt. eigenvalues --    0.24198   0.24345   0.25052   0.25309   0.25470
  Beta virt. eigenvalues --    0.26365   0.26405   0.26526   0.27055   0.27399
  Beta virt. eigenvalues --    0.27734   0.27761   0.28354   0.28411   0.28546
  Beta virt. eigenvalues --    0.28923   0.29547   0.29630   0.30115   0.30484
  Beta virt. eigenvalues --    0.30703   0.30804   0.31038   0.31605   0.32037
  Beta virt. eigenvalues --    0.32303   0.32367   0.32948   0.33195   0.33868
  Beta virt. eigenvalues --    0.33951   0.34201   0.34845   0.34947   0.35375
  Beta virt. eigenvalues --    0.35883   0.36036   0.36276   0.36641   0.36931
  Beta virt. eigenvalues --    0.37467   0.37853   0.38312   0.38805   0.39192
  Beta virt. eigenvalues --    0.39247   0.39512   0.40016   0.40602   0.41243
  Beta virt. eigenvalues --    0.41357   0.42126   0.42630   0.43248   0.43946
  Beta virt. eigenvalues --    0.44438   0.44830   0.45315   0.45740   0.46088
  Beta virt. eigenvalues --    0.46977   0.47634   0.47867   0.48621   0.49454
  Beta virt. eigenvalues --    0.50229   0.50500   0.51408   0.51886   0.52115
  Beta virt. eigenvalues --    0.52404   0.53131   0.53644   0.54753   0.55031
  Beta virt. eigenvalues --    0.56033   0.56326   0.56623   0.56942   0.57153
  Beta virt. eigenvalues --    0.57578   0.59285   0.59519   0.60190   0.60248
  Beta virt. eigenvalues --    0.60782   0.62062   0.62638   0.62815   0.63747
  Beta virt. eigenvalues --    0.63899   0.64893   0.65093   0.65405   0.66338
  Beta virt. eigenvalues --    0.67320   0.67550   0.68079   0.68872   0.69809
  Beta virt. eigenvalues --    0.70730   0.71119   0.71554   0.72097   0.72337
  Beta virt. eigenvalues --    0.73306   0.73935   0.74295   0.74496   0.74806
  Beta virt. eigenvalues --    0.75231   0.76000   0.76479   0.77287   0.78033
  Beta virt. eigenvalues --    0.78187   0.78661   0.79105   0.79766   0.80077
  Beta virt. eigenvalues --    0.80896   0.81289   0.81611   0.82270   0.83309
  Beta virt. eigenvalues --    0.83753   0.84247   0.85019   0.85786   0.86799
  Beta virt. eigenvalues --    0.86873   0.87532   0.88690   0.88888   0.89679
  Beta virt. eigenvalues --    0.91029   0.92845   0.92956   0.94858   0.96034
  Beta virt. eigenvalues --    0.98732   0.99421   1.00592   1.03112   1.03558
  Beta virt. eigenvalues --    1.03807   1.05164   1.05991   1.06474   1.07685
  Beta virt. eigenvalues --    1.08486   1.08758   1.10326   1.11431   1.11729
  Beta virt. eigenvalues --    1.13630   1.14754   1.15799   1.16452   1.17371
  Beta virt. eigenvalues --    1.17935   1.18378   1.18880   1.20159   1.21164
  Beta virt. eigenvalues --    1.21217   1.23009   1.24386   1.25497   1.25661
  Beta virt. eigenvalues --    1.26165   1.26977   1.27607   1.28059   1.28667
  Beta virt. eigenvalues --    1.29768   1.30207   1.31089   1.31553   1.34098
  Beta virt. eigenvalues --    1.34409   1.35513   1.36569   1.37217   1.39429
  Beta virt. eigenvalues --    1.40207   1.40953   1.41403   1.44116   1.45349
  Beta virt. eigenvalues --    1.47881   1.48270   1.49245   1.50069   1.51292
  Beta virt. eigenvalues --    1.52355   1.53603   1.54266   1.55153   1.56129
  Beta virt. eigenvalues --    1.56722   1.57553   1.57906   1.58584   1.59577
  Beta virt. eigenvalues --    1.60481   1.61395   1.61606   1.62387   1.63079
  Beta virt. eigenvalues --    1.63449   1.64245   1.64671   1.66118   1.67085
  Beta virt. eigenvalues --    1.67521   1.68711   1.69199   1.69478   1.69998
  Beta virt. eigenvalues --    1.70621   1.71373   1.72095   1.73287   1.73525
  Beta virt. eigenvalues --    1.74025   1.75090   1.75879   1.77049   1.77320
  Beta virt. eigenvalues --    1.77987   1.78055   1.78494   1.79115   1.79486
  Beta virt. eigenvalues --    1.80912   1.81830   1.82285   1.83244   1.84569
  Beta virt. eigenvalues --    1.85156   1.86250   1.86749   1.87479   1.87697
  Beta virt. eigenvalues --    1.88332   1.89064   1.89928   1.90148   1.91918
  Beta virt. eigenvalues --    1.92415   1.94007   1.94471   1.95806   1.96093
  Beta virt. eigenvalues --    1.98073   1.98975   1.99390   2.01049   2.03459
  Beta virt. eigenvalues --    2.04022   2.06121   2.06652   2.07408   2.08168
  Beta virt. eigenvalues --    2.08500   2.09551   2.10354   2.11190   2.12504
  Beta virt. eigenvalues --    2.13582   2.13796   2.15076   2.16018   2.17018
  Beta virt. eigenvalues --    2.18853   2.18985   2.19591   2.20187   2.22383
  Beta virt. eigenvalues --    2.23412   2.24464   2.25486   2.25717   2.27620
  Beta virt. eigenvalues --    2.27813   2.28455   2.30621   2.31526   2.31582
  Beta virt. eigenvalues --    2.33687   2.35916   2.36464   2.37069   2.37384
  Beta virt. eigenvalues --    2.39487   2.42000   2.42830   2.44433   2.45629
  Beta virt. eigenvalues --    2.46228   2.47638   2.49559   2.50302   2.51262
  Beta virt. eigenvalues --    2.51886   2.55042   2.57945   2.59725   2.61762
  Beta virt. eigenvalues --    2.62715   2.63174   2.63721   2.64129   2.64530
  Beta virt. eigenvalues --    2.65356   2.65747   2.66317   2.67587   2.68537
  Beta virt. eigenvalues --    2.69369   2.70022   2.70911   2.71449   2.72546
  Beta virt. eigenvalues --    2.72966   2.73353   2.74012   2.75083   2.75242
  Beta virt. eigenvalues --    2.76990   2.78344   2.78963   2.79088   2.80337
  Beta virt. eigenvalues --    2.80614   2.81378   2.82997   2.83816   2.85382
  Beta virt. eigenvalues --    2.86167   2.86967   2.87368   2.88556   2.89225
  Beta virt. eigenvalues --    2.90117   2.91059   2.91971   2.93003   2.95420
  Beta virt. eigenvalues --    2.95958   2.97736   2.99003   3.00027   3.02624
  Beta virt. eigenvalues --    3.03495   3.04928   3.05472   3.06697   3.08076
  Beta virt. eigenvalues --    3.09937   3.11660   3.12167   3.12477   3.13901
  Beta virt. eigenvalues --    3.14649   3.16592   3.17642   3.18039   3.18748
  Beta virt. eigenvalues --    3.20176   3.21430   3.22479   3.25888   3.26009
  Beta virt. eigenvalues --    3.26498   3.27653   3.29158   3.31671   3.32102
  Beta virt. eigenvalues --    3.33450   3.34567   3.35290   3.38700   3.39870
  Beta virt. eigenvalues --    3.40404   3.41988   3.42561   3.44171   3.48486
  Beta virt. eigenvalues --    3.52265   3.60134   3.62084   3.70633   3.73619
  Beta virt. eigenvalues --    3.74418   3.75562   3.81342   3.83507   3.85223
  Beta virt. eigenvalues --    3.86388   3.92970   3.94721   3.94980   3.95124
  Beta virt. eigenvalues --    3.96616   3.97293   3.98164   3.99113   3.99445
  Beta virt. eigenvalues --    4.00006   4.00787   4.01071   4.03254   4.04113
  Beta virt. eigenvalues --    4.05284   4.10693   4.11077   4.12227   4.16264
  Beta virt. eigenvalues --    4.16894   4.18666   4.21612   4.24312   4.26926
  Beta virt. eigenvalues --    4.30876   4.36583   4.43103   4.45355   4.46181
  Beta virt. eigenvalues --    4.47361   4.51668   4.81378   4.84763   4.92965
  Beta virt. eigenvalues --    4.95544   5.03259   5.21384   5.21653   5.25542
  Beta virt. eigenvalues --    5.28606   5.29889   5.31824   5.44524   5.47175
  Beta virt. eigenvalues --    5.60900   5.61644   5.63612   5.64849   5.84118
  Beta virt. eigenvalues --    5.84667   5.85851   5.88994   6.12148   6.14812
  Beta virt. eigenvalues --    7.62739   7.66828   7.67817   7.81515   7.86353
  Beta virt. eigenvalues --   10.16608  10.19863  10.21692  10.34188  24.19888
  Beta virt. eigenvalues --   24.22805  24.25460  24.26902  24.28087  24.29966
  Beta virt. eigenvalues --   24.40492  24.41418  24.42234  24.42589  26.40647
  Beta virt. eigenvalues --   26.52647  26.91999  32.94048  36.04516  36.12944
  Beta virt. eigenvalues --   43.76481  43.77049  43.87614  50.49151  50.50053
  Beta virt. eigenvalues --   50.52530  50.54240  50.62241  50.63302 185.46137
  Beta virt. eigenvalues --  217.24862 982.24190
          Condensed to atoms (all electrons):
               1          2          3          4          5          6
     1  C    6.320225  -0.373573   0.382421   0.342733   0.452581  -0.303471
     2  C   -0.373573  12.002717  -0.037023   0.048684  -0.068964  -0.750117
     3  H    0.382421  -0.037023   0.581388  -0.043246  -0.023648   0.024655
     4  H    0.342733   0.048684  -0.043246   0.503955  -0.029012  -0.019865
     5  H    0.452581  -0.068964  -0.023648  -0.029012   0.528610   0.007631
     6  C   -0.303471  -0.750117   0.024655  -0.019865   0.007631   6.407518
     7  H   -0.034555   0.028757  -0.000864   0.009194  -0.000893   0.383580
     8  H    0.030050  -0.046833  -0.006446  -0.001141   0.004219   0.378225
     9  H    0.014338   0.000390   0.002315   0.001640  -0.000319   0.386101
    10  C   -0.477597  -9.394266   0.007731   0.043921  -0.063110   0.676629
    11  H   -0.104557   0.434180  -0.014157   0.008562  -0.015975  -0.128227
    12  C    0.487895   2.395609  -0.048654  -0.030361   0.024659  -0.522979
    13  N    0.120226   1.291848  -0.014905  -0.004272   0.012118  -0.057488
    14  H   -0.068850  -0.153463  -0.002029   0.009209  -0.004305  -0.071277
    15  H    0.002240   0.211199   0.003861  -0.002714   0.000661  -0.008946
    16  H    0.008129  -0.045935  -0.001050   0.000085   0.000238   0.017333
    17  O    0.006845   0.033780   0.004814  -0.004514   0.000147   0.011144
    18  O    0.029700  -0.093214  -0.009065  -0.010488   0.004559   0.017119
    19  H   -0.001208   0.055346  -0.002904  -0.000520   0.000456  -0.006941
    20  C   -0.000700   0.007734   0.000931  -0.000152   0.000068  -0.000438
    21  C   -0.000392   0.000839  -0.000280   0.000015   0.000045   0.000433
    22  C   -0.000035   0.000290   0.000012  -0.000002   0.000000   0.000023
    23  H   -0.000001   0.000011   0.000000   0.000000   0.000000   0.000000
    24  H   -0.000001  -0.000005   0.000000   0.000000   0.000000   0.000001
    25  H   -0.000002   0.000060   0.000002   0.000000   0.000000   0.000002
    26  C    0.000198  -0.002462  -0.000015   0.000010  -0.000076  -0.000183
    27  H    0.000009  -0.000149  -0.000009   0.000002   0.000000   0.000008
    28  H    0.000034  -0.000180  -0.000017   0.000002  -0.000007   0.000001
    29  H    0.000088   0.002923   0.000170  -0.000026   0.000084  -0.000041
    30  H    0.000137  -0.001403   0.000048  -0.000001   0.000007  -0.000240
    31  H    0.000040  -0.000099   0.000013   0.000001   0.000000  -0.000028
    32  Cu  -0.054321   0.000754   0.017334  -0.007499   0.001589   0.107117
    33  Cl  -0.004197   0.002323   0.000355   0.000043  -0.000281   0.008383
    34  O    0.001691  -0.020790  -0.000322   0.000215  -0.000050  -0.000989
    35  O    0.010704   0.082115  -0.001144  -0.000412   0.002119  -0.000511
    36  H    0.002126  -0.024347   0.000591   0.000219  -0.000715  -0.004509
    37  H   -0.007420   0.020922  -0.002977  -0.000095   0.000186   0.002685
    38  H   -0.000638   0.002103   0.000170  -0.000015  -0.000002   0.000198
    39  H    0.000664   0.002240  -0.000162   0.000022   0.000043  -0.000606
    40  N   -0.000073   0.000433   0.000017  -0.000006  -0.000011   0.000166
    41  C    0.002409  -0.017895  -0.000244   0.000184  -0.000163  -0.000443
    42  O   -0.000083   0.001018  -0.000083  -0.000003   0.000012   0.000024
    43  O   -0.000259   0.006492   0.000161  -0.000028   0.000000  -0.000013
    44  H    0.000408  -0.005073  -0.000543   0.000089   0.000032   0.000231
    45  H   -0.000005  -0.000004   0.000001  -0.000001   0.000001  -0.000002
    46  H   -0.000011   0.000636   0.000030  -0.000007  -0.000001   0.000030
    47  H    0.000284  -0.001067   0.000015   0.000015   0.000000  -0.000009
               7          8          9         10         11         12
     1  C   -0.034555   0.030050   0.014338  -0.477597  -0.104557   0.487895
     2  C    0.028757  -0.046833   0.000390  -9.394266   0.434180   2.395609
     3  H   -0.000864  -0.006446   0.002315   0.007731  -0.014157  -0.048654
     4  H    0.009194  -0.001141   0.001640   0.043921   0.008562  -0.030361
     5  H   -0.000893   0.004219  -0.000319  -0.063110  -0.015975   0.024659
     6  C    0.383580   0.378225   0.386101   0.676629  -0.128227  -0.522979
     7  H    0.526697  -0.047876  -0.030842   0.042432   0.005011  -0.037421
     8  H   -0.047876   0.640928  -0.035922  -0.068603   0.001140   0.028172
     9  H   -0.030842  -0.035922   0.536753  -0.057377  -0.017351   0.009520
    10  C    0.042432  -0.068603  -0.057377  25.849418   0.151208  -7.405287
    11  H    0.005011   0.001140  -0.017351   0.151208   0.531135   0.020459
    12  C   -0.037421   0.028172   0.009520  -7.405287   0.020459  10.157504
    13  N   -0.010269   0.022281   0.015057  -3.114026  -0.041848   0.896213
    14  H    0.005025  -0.007857  -0.000024   0.981880   0.018817  -0.246941
    15  H   -0.001295  -0.034914   0.007312  -0.355302  -0.021659   0.073140
    16  H    0.000112   0.007073  -0.000694   0.036611   0.001192  -0.032714
    17  O    0.000986  -0.004471   0.000849  -0.177632  -0.010263   0.311599
    18  O    0.000993  -0.000019   0.000183   0.064751   0.000781   0.316749
    19  H   -0.000483   0.000238  -0.000019  -0.190781   0.002604   0.145551
    20  C    0.000070  -0.001243   0.000083  -0.025525  -0.004062  -0.001990
    21  C   -0.000008   0.000640  -0.000051   0.000483   0.001701   0.000632
    22  C    0.000001  -0.000047   0.000005  -0.000272  -0.000328  -0.000930
    23  H    0.000000  -0.000001   0.000000  -0.000064   0.000002   0.000064
    24  H    0.000000   0.000002   0.000000   0.000045   0.000007  -0.000023
    25  H    0.000000  -0.000006   0.000001  -0.000167  -0.000027  -0.000062
    26  C    0.000005  -0.000433   0.000028   0.002960  -0.000633  -0.000741
    27  H    0.000000   0.000018  -0.000002   0.000572   0.000022  -0.000374
    28  H   -0.000001  -0.000001   0.000002  -0.000248   0.000051   0.000111
    29  H   -0.000007   0.000004  -0.000004  -0.011469   0.000990   0.005589
    30  H   -0.000005   0.000107  -0.000015   0.007719  -0.000218  -0.001601
    31  H   -0.000001   0.000007  -0.000001  -0.000350   0.000034   0.000770
    32  Cu  -0.001634   0.002130   0.000454   0.183468  -0.052320  -0.713566
    33  Cl   0.000338  -0.000656   0.000188   0.093972  -0.001765  -0.195943
    34  O   -0.000085   0.000767  -0.000075   0.071372   0.000620   0.016853
    35  O   -0.000851   0.000233   0.001125  -0.149362  -0.011329   0.086456
    36  H    0.000089  -0.000748   0.000224   0.064514   0.000257  -0.021747
    37  H    0.000248  -0.000218   0.000208  -0.007798  -0.002429  -0.011274
    38  H    0.000016  -0.000072   0.000011  -0.009555   0.000183  -0.001952
    39  H   -0.000059   0.000265  -0.000009  -0.028122   0.000514   0.020386
    40  N   -0.000003  -0.000263   0.000024   0.005045  -0.000733  -0.010113
    41  C   -0.000118   0.000965  -0.000060   0.037807   0.004652   0.011627
    42  O    0.000000   0.000002   0.000002  -0.002209  -0.000209   0.002291
    43  O   -0.000035  -0.000195   0.000074  -0.021417  -0.000643  -0.007723
    44  H   -0.000040   0.002278  -0.000205  -0.006469   0.002847   0.016021
    45  H    0.000000  -0.000008   0.000001   0.000409   0.000009  -0.000500
    46  H    0.000001  -0.000094   0.000011   0.000539  -0.000272  -0.002033
    47  H   -0.000007   0.000058  -0.000008   0.000839   0.000248   0.001644
              13         14         15         16         17         18
     1  C    0.120226  -0.068850   0.002240   0.008129   0.006845   0.029700
     2  C    1.291848  -0.153463   0.211199  -0.045935   0.033780  -0.093214
     3  H   -0.014905  -0.002029   0.003861  -0.001050   0.004814  -0.009065
     4  H   -0.004272   0.009209  -0.002714   0.000085  -0.004514  -0.010488
     5  H    0.012118  -0.004305   0.000661   0.000238   0.000147   0.004559
     6  C   -0.057488  -0.071277  -0.008946   0.017333   0.011144   0.017119
     7  H   -0.010269   0.005025  -0.001295   0.000112   0.000986   0.000993
     8  H    0.022281  -0.007857  -0.034914   0.007073  -0.004471  -0.000019
     9  H    0.015057  -0.000024   0.007312  -0.000694   0.000849   0.000183
    10  C   -3.114026   0.981880  -0.355302   0.036611  -0.177632   0.064751
    11  H   -0.041848   0.018817  -0.021659   0.001192  -0.010263   0.000781
    12  C    0.896213  -0.246941   0.073140  -0.032714   0.311599   0.316749
    13  N    7.549750  -0.192528   0.379185   0.364940   0.021640  -0.007168
    14  H   -0.192528   0.469843  -0.001289  -0.012156  -0.014615  -0.018776
    15  H    0.379185  -0.001289   0.498934  -0.043482   0.017355  -0.000177
    16  H    0.364940  -0.012156  -0.043482   0.367957  -0.009584  -0.000989
    17  O    0.021640  -0.014615   0.017355  -0.009584   8.084244  -0.104991
    18  O   -0.007168  -0.018776  -0.000177  -0.000989  -0.104991   7.671643
    19  H    0.009035   0.001356   0.000646  -0.000944  -0.005579   0.277646
    20  C    0.005640  -0.000295   0.012244  -0.005081   0.018849  -0.001980
    21  C    0.002809  -0.000068  -0.006311   0.001661   0.006825   0.000222
    22  C   -0.000089  -0.000016   0.000595  -0.000149  -0.000126  -0.000003
    23  H    0.000023  -0.000001   0.000009  -0.000005   0.000028   0.000000
    24  H    0.000007   0.000000  -0.000020   0.000002   0.000023   0.000000
    25  H   -0.000021  -0.000004   0.000066  -0.000001  -0.000056   0.000000
    26  C   -0.002819   0.000003   0.003385  -0.000576  -0.004688  -0.000054
    27  H   -0.000079   0.000010  -0.000150   0.000025   0.000016   0.000012
    28  H   -0.000167  -0.000008   0.000007   0.000030  -0.000286   0.000003
    29  H    0.001721  -0.000168   0.000105   0.000161   0.001401  -0.000091
    30  H   -0.000285   0.000267  -0.000458  -0.000407   0.001260  -0.000010
    31  H   -0.000079   0.000009  -0.000054   0.000054  -0.000326  -0.000031
    32  Cu  -0.200758  -0.030615   0.047309   0.013121   0.160240  -0.012476
    33  Cl  -0.100776  -0.002385   0.000218   0.009102  -0.043172   0.001256
    34  O   -0.081203   0.000014  -0.005786   0.006478  -0.041993  -0.000495
    35  O   -0.026432  -0.001727   0.006912   0.000661  -0.028143  -0.000038
    36  H   -0.007942   0.001696  -0.000378  -0.000225  -0.001167   0.000053
    37  H    0.004774   0.000047   0.001419  -0.000193  -0.002441   0.000275
    38  H    0.004522  -0.000043   0.001219  -0.001388   0.001464   0.000150
    39  H    0.008984   0.000550  -0.000322  -0.000367  -0.004144  -0.000090
    40  N   -0.006256   0.000095   0.003557  -0.000957  -0.005488   0.000056
    41  C   -0.020111   0.001400  -0.008161   0.004131  -0.044848   0.002370
    42  O    0.000553  -0.000031   0.000033   0.000052   0.000644  -0.000139
    43  O   -0.000872   0.000068   0.001904  -0.000114  -0.009786  -0.000338
    44  H    0.013301  -0.000914  -0.017233   0.006074  -0.003000   0.000201
    45  H   -0.000142   0.000033   0.000100  -0.000053   0.000223   0.000000
    46  H   -0.000571   0.000023   0.000803  -0.000366   0.000045   0.000014
    47  H   -0.000140   0.000049  -0.000306   0.000160  -0.000552   0.000118
              19         20         21         22         23         24
     1  C   -0.001208  -0.000700  -0.000392  -0.000035  -0.000001  -0.000001
     2  C    0.055346   0.007734   0.000839   0.000290   0.000011  -0.000005
     3  H   -0.002904   0.000931  -0.000280   0.000012   0.000000   0.000000
     4  H   -0.000520  -0.000152   0.000015  -0.000002   0.000000   0.000000
     5  H    0.000456   0.000068   0.000045   0.000000   0.000000   0.000000
     6  C   -0.006941  -0.000438   0.000433   0.000023   0.000000   0.000001
     7  H   -0.000483   0.000070  -0.000008   0.000001   0.000000   0.000000
     8  H    0.000238  -0.001243   0.000640  -0.000047  -0.000001   0.000002
     9  H   -0.000019   0.000083  -0.000051   0.000005   0.000000   0.000000
    10  C   -0.190781  -0.025525   0.000483  -0.000272  -0.000064   0.000045
    11  H    0.002604  -0.004062   0.001701  -0.000328   0.000002   0.000007
    12  C    0.145551  -0.001990   0.000632  -0.000930   0.000064  -0.000023
    13  N    0.009035   0.005640   0.002809  -0.000089   0.000023   0.000007
    14  H    0.001356  -0.000295  -0.000068  -0.000016  -0.000001   0.000000
    15  H    0.000646   0.012244  -0.006311   0.000595   0.000009  -0.000020
    16  H   -0.000944  -0.005081   0.001661  -0.000149  -0.000005   0.000002
    17  O   -0.005579   0.018849   0.006825  -0.000126   0.000028   0.000023
    18  O    0.277646  -0.001980   0.000222  -0.000003   0.000000   0.000000
    19  H    0.373230  -0.001997   0.000325  -0.000031   0.000000   0.000000
    20  C   -0.001997  24.378015 -10.311906   1.282622   0.017283  -0.029215
    21  C    0.000325 -10.311906  15.331210  -1.414621  -0.021942   0.006412
    22  C   -0.000031   1.282622  -1.414621   6.271996   0.413353   0.419893
    23  H    0.000000   0.017283  -0.021942   0.413353   0.553371  -0.008426
    24  H    0.000000  -0.029215   0.006412   0.419893  -0.008426   0.513584
    25  H   -0.000001   0.008611   0.016555   0.355959  -0.055028  -0.045882
    26  C   -0.000071   1.858717  -2.475538  -0.011464   0.006585  -0.042732
    27  H    0.000010  -0.350657   0.712444  -0.078434  -0.013016  -0.017317
    28  H    0.000008   0.030618  -0.209940  -0.007263  -0.002573  -0.012709
    29  H    0.000007   0.169962  -0.001153   0.023779  -0.000980   0.004919
    30  H   -0.000017  -0.226809   0.298964  -0.023197  -0.000042   0.010979
    31  H   -0.000010   0.701904  -0.288135  -0.040242  -0.005508  -0.000257
    32  Cu  -0.018360   0.548913   0.091976   0.034079   0.006357   0.002417
    33  Cl  -0.001291  -0.322053   0.070510  -0.015625  -0.002127  -0.000454
    34  O    0.000646  -0.063646   0.000993  -0.001061  -0.000134  -0.000018
    35  O    0.000935  -0.076669   0.005751  -0.002646  -0.000123  -0.000100
    36  H   -0.000231   0.006476  -0.033514   0.000192  -0.000220  -0.000253
    37  H    0.000286   0.011345  -0.018245   0.000994  -0.000043  -0.000169
    38  H    0.000120  -0.014144   0.001526  -0.000986  -0.000172  -0.000065
    39  H    0.000509  -0.002407  -0.001284  -0.000519  -0.000027   0.000000
    40  N   -0.000079  -2.003758   0.406838   0.127233  -0.003382   0.007744
    41  C    0.001940  -8.723475   2.865490  -0.579819  -0.047126   0.000296
    42  O   -0.000178  -0.054705   0.036378   0.009344   0.000910   0.000563
    43  O    0.000502   0.176139  -0.024047   0.018824   0.001913   0.001165
    44  H    0.000348  -0.661115   0.651930  -0.110516   0.004795   0.006447
    45  H   -0.000005  -0.188564   0.130482  -0.041617  -0.011797  -0.001146
    46  H   -0.000050   0.094214   0.006142   0.021961   0.003602   0.000368
    47  H    0.000307  -0.205334   0.051598  -0.010614  -0.000905  -0.000112
              25         26         27         28         29         30
     1  C   -0.000002   0.000198   0.000009   0.000034   0.000088   0.000137
     2  C    0.000060  -0.002462  -0.000149  -0.000180   0.002923  -0.001403
     3  H    0.000002  -0.000015  -0.000009  -0.000017   0.000170   0.000048
     4  H    0.000000   0.000010   0.000002   0.000002  -0.000026  -0.000001
     5  H    0.000000  -0.000076   0.000000  -0.000007   0.000084   0.000007
     6  C    0.000002  -0.000183   0.000008   0.000001  -0.000041  -0.000240
     7  H    0.000000   0.000005   0.000000  -0.000001  -0.000007  -0.000005
     8  H   -0.000006  -0.000433   0.000018  -0.000001   0.000004   0.000107
     9  H    0.000001   0.000028  -0.000002   0.000002  -0.000004  -0.000015
    10  C   -0.000167   0.002960   0.000572  -0.000248  -0.011469   0.007719
    11  H   -0.000027  -0.000633   0.000022   0.000051   0.000990  -0.000218
    12  C   -0.000062  -0.000741  -0.000374   0.000111   0.005589  -0.001601
    13  N   -0.000021  -0.002819  -0.000079  -0.000167   0.001721  -0.000285
    14  H   -0.000004   0.000003   0.000010  -0.000008  -0.000168   0.000267
    15  H    0.000066   0.003385  -0.000150   0.000007   0.000105  -0.000458
    16  H   -0.000001  -0.000576   0.000025   0.000030   0.000161  -0.000407
    17  O   -0.000056  -0.004688   0.000016  -0.000286   0.001401   0.001260
    18  O    0.000000  -0.000054   0.000012   0.000003  -0.000091  -0.000010
    19  H   -0.000001  -0.000071   0.000010   0.000008   0.000007  -0.000017
    20  C    0.008611   1.858717  -0.350657   0.030618   0.169962  -0.226809
    21  C    0.016555  -2.475538   0.712444  -0.209940  -0.001153   0.298964
    22  C    0.355959  -0.011464  -0.078434  -0.007263   0.023779  -0.023197
    23  H   -0.055028   0.006585  -0.013016  -0.002573  -0.000980  -0.000042
    24  H   -0.045882  -0.042732  -0.017317  -0.012709   0.004919   0.010979
    25  H    0.568197  -0.008979   0.013957   0.008965  -0.002791  -0.005200
    26  C   -0.008979   6.969114  -0.122136   0.520846   0.306706   0.203810
    27  H    0.013957  -0.122136   0.489394  -0.004367  -0.026730   0.017919
    28  H    0.008965   0.520846  -0.004367   0.511114  -0.022899  -0.055003
    29  H   -0.002791   0.306706  -0.026730  -0.022899   0.638977  -0.079277
    30  H   -0.005200   0.203810   0.017919  -0.055003  -0.079277   0.616382
    31  H   -0.000346   0.083374  -0.014378   0.002360   0.003864  -0.009216
    32  Cu  -0.004997  -0.162432  -0.012663  -0.019238   0.070667   0.031790
    33  Cl   0.001741   0.015933   0.006353   0.005852  -0.031019   0.018992
    34  O    0.000018   0.001651   0.000298   0.000184  -0.001443   0.000733
    35  O    0.000128   0.030878   0.001302   0.003396  -0.006775  -0.009179
    36  H    0.000253   0.028902   0.000700   0.001893  -0.014210   0.005502
    37  H    0.000119   0.014960   0.000719   0.001299  -0.011612  -0.000097
    38  H    0.000301   0.001138   0.000010   0.000239   0.000674  -0.002054
    39  H   -0.000032   0.000602   0.000066   0.000027  -0.000006   0.000118
    40  N    0.002153  -0.007920   0.022600   0.005606  -0.048450   0.066561
    41  C    0.000611  -0.164787   0.117829   0.052662  -0.221758   0.017736
    42  O   -0.000262  -0.059299   0.002956  -0.003430   0.006470   0.001596
    43  O   -0.001573   0.003864  -0.009573  -0.001512   0.025433  -0.011623
    44  H   -0.022271  -0.230390  -0.000466  -0.001305   0.030106  -0.047912
    45  H    0.007948  -0.002556   0.006038   0.001718  -0.000763   0.003018
    46  H   -0.000207  -0.016782   0.001150  -0.001878  -0.003068   0.009099
    47  H   -0.000191   0.000742   0.003028   0.001040  -0.004992   0.000383
              31         32         33         34         35         36
     1  C    0.000040  -0.054321  -0.004197   0.001691   0.010704   0.002126
     2  C   -0.000099   0.000754   0.002323  -0.020790   0.082115  -0.024347
     3  H    0.000013   0.017334   0.000355  -0.000322  -0.001144   0.000591
     4  H    0.000001  -0.007499   0.000043   0.000215  -0.000412   0.000219
     5  H    0.000000   0.001589  -0.000281  -0.000050   0.002119  -0.000715
     6  C   -0.000028   0.107117   0.008383  -0.000989  -0.000511  -0.004509
     7  H   -0.000001  -0.001634   0.000338  -0.000085  -0.000851   0.000089
     8  H    0.000007   0.002130  -0.000656   0.000767   0.000233  -0.000748
     9  H   -0.000001   0.000454   0.000188  -0.000075   0.001125   0.000224
    10  C   -0.000350   0.183468   0.093972   0.071372  -0.149362   0.064514
    11  H    0.000034  -0.052320  -0.001765   0.000620  -0.011329   0.000257
    12  C    0.000770  -0.713566  -0.195943   0.016853   0.086456  -0.021747
    13  N   -0.000079  -0.200758  -0.100776  -0.081203  -0.026432  -0.007942
    14  H    0.000009  -0.030615  -0.002385   0.000014  -0.001727   0.001696
    15  H   -0.000054   0.047309   0.000218  -0.005786   0.006912  -0.000378
    16  H    0.000054   0.013121   0.009102   0.006478   0.000661  -0.000225
    17  O   -0.000326   0.160240  -0.043172  -0.041993  -0.028143  -0.001167
    18  O   -0.000031  -0.012476   0.001256  -0.000495  -0.000038   0.000053
    19  H   -0.000010  -0.018360  -0.001291   0.000646   0.000935  -0.000231
    20  C    0.701904   0.548913  -0.322053  -0.063646  -0.076669   0.006476
    21  C   -0.288135   0.091976   0.070510   0.000993   0.005751  -0.033514
    22  C   -0.040242   0.034079  -0.015625  -0.001061  -0.002646   0.000192
    23  H   -0.005508   0.006357  -0.002127  -0.000134  -0.000123  -0.000220
    24  H   -0.000257   0.002417  -0.000454  -0.000018  -0.000100  -0.000253
    25  H   -0.000346  -0.004997   0.001741   0.000018   0.000128   0.000253
    26  C    0.083374  -0.162432   0.015933   0.001651   0.030878   0.028902
    27  H   -0.014378  -0.012663   0.006353   0.000298   0.001302   0.000700
    28  H    0.002360  -0.019238   0.005852   0.000184   0.003396   0.001893
    29  H    0.003864   0.070667  -0.031019  -0.001443  -0.006775  -0.014210
    30  H   -0.009216   0.031790   0.018992   0.000733  -0.009179   0.005502
    31  H    0.417580  -0.023598   0.004905   0.000904  -0.000046   0.000433
    32  Cu  -0.023598  30.435692  -0.905827   0.096073   0.074884  -0.038965
    33  Cl   0.004905  -0.905827  18.477690   0.026626   0.003516   0.049007
    34  O    0.000904   0.096073   0.026626   7.639944   0.014316   0.002038
    35  O   -0.000046   0.074884   0.003516   0.014316   7.583985   0.309539
    36  H    0.000433  -0.038965   0.049007   0.002038   0.309539   0.390714
    37  H    0.000098  -0.046179   0.017968   0.000450   0.346473  -0.027474
    38  H    0.001219  -0.006273   0.028415   0.306459   0.001191  -0.000726
    39  H    0.001100  -0.045273   0.015733   0.335296  -0.000150   0.000594
    40  N   -0.111124  -0.140468  -0.013121   0.015795   0.004766   0.007930
    41  C   -0.081751  -0.918612   0.364244   0.073038   0.087531   0.027171
    42  O   -0.006174   0.015289  -0.005313  -0.001360  -0.003009  -0.000867
    43  O   -0.008676   0.092103   0.027916  -0.012955  -0.017678  -0.000063
    44  H    0.013043   0.028271   0.140994   0.013404   0.011077  -0.020845
    45  H    0.002317  -0.023574   0.012206   0.000192   0.000301   0.000609
    46  H   -0.019326   0.043852  -0.021656  -0.000804  -0.001245   0.000906
    47  H    0.004370  -0.020985   0.001933   0.001009   0.001306   0.000621
              37         38         39         40         41         42
     1  C   -0.007420  -0.000638   0.000664  -0.000073   0.002409  -0.000083
     2  C    0.020922   0.002103   0.002240   0.000433  -0.017895   0.001018
     3  H   -0.002977   0.000170  -0.000162   0.000017  -0.000244  -0.000083
     4  H   -0.000095  -0.000015   0.000022  -0.000006   0.000184  -0.000003
     5  H    0.000186  -0.000002   0.000043  -0.000011  -0.000163   0.000012
     6  C    0.002685   0.000198  -0.000606   0.000166  -0.000443   0.000024
     7  H    0.000248   0.000016  -0.000059  -0.000003  -0.000118   0.000000
     8  H   -0.000218  -0.000072   0.000265  -0.000263   0.000965   0.000002
     9  H    0.000208   0.000011  -0.000009   0.000024  -0.000060   0.000002
    10  C   -0.007798  -0.009555  -0.028122   0.005045   0.037807  -0.002209
    11  H   -0.002429   0.000183   0.000514  -0.000733   0.004652  -0.000209
    12  C   -0.011274  -0.001952   0.020386  -0.010113   0.011627   0.002291
    13  N    0.004774   0.004522   0.008984  -0.006256  -0.020111   0.000553
    14  H    0.000047  -0.000043   0.000550   0.000095   0.001400  -0.000031
    15  H    0.001419   0.001219  -0.000322   0.003557  -0.008161   0.000033
    16  H   -0.000193  -0.001388  -0.000367  -0.000957   0.004131   0.000052
    17  O   -0.002441   0.001464  -0.004144  -0.005488  -0.044848   0.000644
    18  O    0.000275   0.000150  -0.000090   0.000056   0.002370  -0.000139
    19  H    0.000286   0.000120   0.000509  -0.000079   0.001940  -0.000178
    20  C    0.011345  -0.014144  -0.002407  -2.003758  -8.723475  -0.054705
    21  C   -0.018245   0.001526  -0.001284   0.406838   2.865490   0.036378
    22  C    0.000994  -0.000986  -0.000519   0.127233  -0.579819   0.009344
    23  H   -0.000043  -0.000172  -0.000027  -0.003382  -0.047126   0.000910
    24  H   -0.000169  -0.000065   0.000000   0.007744   0.000296   0.000563
    25  H    0.000119   0.000301  -0.000032   0.002153   0.000611  -0.000262
    26  C    0.014960   0.001138   0.000602  -0.007920  -0.164787  -0.059299
    27  H    0.000719   0.000010   0.000066   0.022600   0.117829   0.002956
    28  H    0.001299   0.000239   0.000027   0.005606   0.052662  -0.003430
    29  H   -0.011612   0.000674  -0.000006  -0.048450  -0.221758   0.006470
    30  H   -0.000097  -0.002054   0.000118   0.066561   0.017736   0.001596
    31  H    0.000098   0.001219   0.001100  -0.111124  -0.081751  -0.006174
    32  Cu  -0.046179  -0.006273  -0.045273  -0.140468  -0.918612   0.015289
    33  Cl   0.017968   0.028415   0.015733  -0.013121   0.364244  -0.005313
    34  O    0.000450   0.306459   0.335296   0.015795   0.073038  -0.001360
    35  O    0.346473   0.001191  -0.000150   0.004766   0.087531  -0.003009
    36  H   -0.027474  -0.000726   0.000594   0.007930   0.027171  -0.000867
    37  H    0.383268   0.000084  -0.000204   0.002287   0.000679  -0.000141
    38  H    0.000084   0.379074  -0.029657   0.004593   0.018305   0.000090
    39  H   -0.000204  -0.029657   0.364502  -0.000113   0.006237   0.000382
    40  N    0.002287   0.004593  -0.000113   7.692835   0.859056  -0.013196
    41  C    0.000679   0.018305   0.006237   0.859056  11.729586   0.293897
    42  O   -0.000141   0.000090   0.000382  -0.013196   0.293897   7.751128
    43  O    0.005950  -0.000609   0.002098  -0.068011  -0.073291  -0.118064
    44  H   -0.003495   0.002674   0.003351  -0.256564   0.272859   0.003763
    45  H    0.000112   0.001789   0.000340   0.305439   0.085850   0.001861
    46  H    0.000228  -0.006919  -0.002362   0.313923  -0.096109  -0.002165
    47  H   -0.001058   0.000400   0.000442   0.010158   0.165055   0.276542
              43         44         45         46         47
     1  C   -0.000259   0.000408  -0.000005  -0.000011   0.000284
     2  C    0.006492  -0.005073  -0.000004   0.000636  -0.001067
     3  H    0.000161  -0.000543   0.000001   0.000030   0.000015
     4  H   -0.000028   0.000089  -0.000001  -0.000007   0.000015
     5  H    0.000000   0.000032   0.000001  -0.000001   0.000000
     6  C   -0.000013   0.000231  -0.000002   0.000030  -0.000009
     7  H   -0.000035  -0.000040   0.000000   0.000001  -0.000007
     8  H   -0.000195   0.002278  -0.000008  -0.000094   0.000058
     9  H    0.000074  -0.000205   0.000001   0.000011  -0.000008
    10  C   -0.021417  -0.006469   0.000409   0.000539   0.000839
    11  H   -0.000643   0.002847   0.000009  -0.000272   0.000248
    12  C   -0.007723   0.016021  -0.000500  -0.002033   0.001644
    13  N   -0.000872   0.013301  -0.000142  -0.000571  -0.000140
    14  H    0.000068  -0.000914   0.000033   0.000023   0.000049
    15  H    0.001904  -0.017233   0.000100   0.000803  -0.000306
    16  H   -0.000114   0.006074  -0.000053  -0.000366   0.000160
    17  O   -0.009786  -0.003000   0.000223   0.000045  -0.000552
    18  O   -0.000338   0.000201   0.000000   0.000014   0.000118
    19  H    0.000502   0.000348  -0.000005  -0.000050   0.000307
    20  C    0.176139  -0.661115  -0.188564   0.094214  -0.205334
    21  C   -0.024047   0.651930   0.130482   0.006142   0.051598
    22  C    0.018824  -0.110516  -0.041617   0.021961  -0.010614
    23  H    0.001913   0.004795  -0.011797   0.003602  -0.000905
    24  H    0.001165   0.006447  -0.001146   0.000368  -0.000112
    25  H   -0.001573  -0.022271   0.007948  -0.000207  -0.000191
    26  C    0.003864  -0.230390  -0.002556  -0.016782   0.000742
    27  H   -0.009573  -0.000466   0.006038   0.001150   0.003028
    28  H   -0.001512  -0.001305   0.001718  -0.001878   0.001040
    29  H    0.025433   0.030106  -0.000763  -0.003068  -0.004992
    30  H   -0.011623  -0.047912   0.003018   0.009099   0.000383
    31  H   -0.008676   0.013043   0.002317  -0.019326   0.004370
    32  Cu   0.092103   0.028271  -0.023574   0.043852  -0.020985
    33  Cl   0.027916   0.140994   0.012206  -0.021656   0.001933
    34  O   -0.012955   0.013404   0.000192  -0.000804   0.001009
    35  O   -0.017678   0.011077   0.000301  -0.001245   0.001306
    36  H   -0.000063  -0.020845   0.000609   0.000906   0.000621
    37  H    0.005950  -0.003495   0.000112   0.000228  -0.001058
    38  H   -0.000609   0.002674   0.001789  -0.006919   0.000400
    39  H    0.002098   0.003351   0.000340  -0.002362   0.000442
    40  N   -0.068011  -0.256564   0.305439   0.313923   0.010158
    41  C   -0.073291   0.272859   0.085850  -0.096109   0.165055
    42  O   -0.118064   0.003763   0.001861  -0.002165   0.276542
    43  O    8.341296   0.022903   0.003215  -0.002538  -0.021201
    44  H    0.022903   1.038866  -0.001058  -0.019118   0.006453
    45  H    0.003215  -0.001058   0.351935  -0.020777   0.001152
    46  H   -0.002538  -0.019118  -0.020777   0.321317  -0.002487
    47  H   -0.021201   0.006453   0.001152  -0.002487   0.379639
          Atomic-Atomic Spin Densities.
               1          2          3          4          5          6
     1  C   -0.002957   0.004509  -0.000103  -0.000154   0.000201   0.001496
     2  C    0.004509  -0.009974   0.000637  -0.000027  -0.000336  -0.004183
     3  H   -0.000103   0.000637   0.000135  -0.000008  -0.000060   0.000451
     4  H   -0.000154  -0.000027  -0.000008  -0.000042   0.000011  -0.000296
     5  H    0.000201  -0.000336  -0.000060   0.000011  -0.000008  -0.000171
     6  C    0.001496  -0.004183   0.000451  -0.000296  -0.000171  -0.002047
     7  H    0.000075   0.000205  -0.000015   0.000022   0.000009   0.000204
     8  H    0.000240  -0.000412  -0.000032   0.000027  -0.000011  -0.000631
     9  H    0.000141  -0.000613   0.000092  -0.000045  -0.000060   0.000161
    10  C   -0.004998   0.004525   0.000061  -0.000167   0.000304   0.005559
    11  H   -0.001072   0.003144   0.000007  -0.000043   0.000013   0.000509
    12  C    0.001250   0.002834  -0.002006   0.000804   0.000285  -0.000360
    13  N   -0.000253   0.000662  -0.000089  -0.000043   0.000036  -0.000812
    14  H    0.000340  -0.000645  -0.000046   0.000092   0.000000   0.000502
    15  H   -0.000099   0.000470   0.000029  -0.000013   0.000000   0.000354
    16  H    0.000029  -0.000126   0.000022  -0.000012  -0.000006  -0.000141
    17  O   -0.001772   0.006976   0.000426  -0.000160  -0.000005   0.000607
    18  O   -0.000162   0.000734   0.000086  -0.000037  -0.000012   0.000003
    19  H    0.000142  -0.000013  -0.000050   0.000044   0.000001   0.000053
    20  C   -0.000045   0.000209  -0.000004  -0.000002   0.000001   0.000017
    21  C   -0.000036   0.000212   0.000003  -0.000001   0.000001   0.000009
    22  C   -0.000001   0.000005   0.000000   0.000000   0.000000   0.000001
    23  H    0.000000   0.000001   0.000000   0.000000   0.000000   0.000000
    24  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    25  H    0.000000   0.000002   0.000000   0.000000   0.000000   0.000000
    26  C    0.000060  -0.000287  -0.000006   0.000002  -0.000002  -0.000023
    27  H   -0.000001   0.000004   0.000002   0.000000   0.000000   0.000000
    28  H    0.000007  -0.000026   0.000000   0.000000   0.000000  -0.000003
    29  H   -0.000045   0.000194   0.000003  -0.000002   0.000001   0.000017
    30  H   -0.000002  -0.000024  -0.000007   0.000000   0.000001   0.000000
    31  H    0.000002  -0.000013   0.000001   0.000000   0.000000   0.000000
    32  Cu   0.001147  -0.002139   0.000491  -0.000042  -0.000124  -0.000222
    33  Cl   0.000345   0.000279   0.000229  -0.000015  -0.000050   0.000014
    34  O    0.000190  -0.001355  -0.000104   0.000024   0.000006  -0.000101
    35  O    0.000823  -0.003149  -0.000366   0.000066   0.000026  -0.000466
    36  H    0.000203  -0.000538   0.000027   0.000007  -0.000017  -0.000031
    37  H    0.000145  -0.000259   0.000144  -0.000004  -0.000026  -0.000052
    38  H    0.000031  -0.000020   0.000000   0.000002  -0.000001   0.000005
    39  H    0.000020  -0.000068   0.000005   0.000002  -0.000002  -0.000003
    40  N    0.000014  -0.000103   0.000001   0.000000   0.000000  -0.000004
    41  C    0.000071  -0.000341   0.000037   0.000001  -0.000006  -0.000015
    42  O   -0.000001   0.000011  -0.000001   0.000000   0.000000   0.000000
    43  O    0.000084  -0.000291   0.000018   0.000002  -0.000005  -0.000017
    44  H    0.000036  -0.000261  -0.000035   0.000004   0.000003  -0.000056
    45  H    0.000000   0.000002   0.000001   0.000000   0.000000   0.000000
    46  H   -0.000007   0.000038   0.000003  -0.000001   0.000000   0.000004
    47  H    0.000006  -0.000012   0.000001   0.000001  -0.000001   0.000001
               7          8          9         10         11         12
     1  C    0.000075   0.000240   0.000141  -0.004998  -0.001072   0.001250
     2  C    0.000205  -0.000412  -0.000613   0.004525   0.003144   0.002834
     3  H   -0.000015  -0.000032   0.000092   0.000061   0.000007  -0.002006
     4  H    0.000022   0.000027  -0.000045  -0.000167  -0.000043   0.000804
     5  H    0.000009  -0.000011  -0.000060   0.000304   0.000013   0.000285
     6  C    0.000204  -0.000631   0.000161   0.005559   0.000509  -0.000360
     7  H   -0.000047  -0.000002   0.000021  -0.000265   0.000000  -0.000237
     8  H   -0.000002  -0.000211  -0.000088   0.001101   0.000040   0.000648
     9  H    0.000021  -0.000088   0.000205   0.000414   0.000098  -0.000390
    10  C   -0.000265   0.001101   0.000414   0.018447  -0.003704  -0.023621
    11  H    0.000000   0.000040   0.000098  -0.003704  -0.000772   0.000136
    12  C   -0.000237   0.000648  -0.000390  -0.023621   0.000136   0.037360
    13  N    0.000122  -0.000271  -0.000181  -0.010863   0.000100   0.013396
    14  H   -0.000094   0.000007   0.000041   0.001999   0.000026  -0.001876
    15  H   -0.000016   0.000252   0.000035  -0.001175   0.000053  -0.001169
    16  H    0.000010  -0.000019   0.000005   0.000848  -0.000007  -0.000414
    17  O    0.000049  -0.000083   0.000056  -0.012664  -0.000251  -0.011274
    18  O    0.000006  -0.000020   0.000010  -0.001531   0.000058  -0.001591
    19  H   -0.000011   0.000000   0.000003   0.000091   0.000037  -0.000268
    20  C    0.000000   0.000001   0.000000  -0.000530  -0.000056   0.000099
    21  C    0.000000  -0.000001   0.000001  -0.000615  -0.000065   0.000233
    22  C    0.000000   0.000000   0.000000  -0.000016   0.000000  -0.000001
    23  H    0.000000   0.000000   0.000000  -0.000004   0.000000   0.000005
    24  H    0.000000   0.000000   0.000000  -0.000002   0.000000   0.000003
    25  H    0.000000   0.000000   0.000000   0.000005   0.000001  -0.000020
    26  C   -0.000001  -0.000002  -0.000001   0.000612   0.000098  -0.000007
    27  H    0.000000   0.000000   0.000000   0.000005   0.000002  -0.000040
    28  H    0.000000  -0.000001   0.000000   0.000045   0.000011  -0.000001
    29  H    0.000000   0.000003   0.000001  -0.000292  -0.000065  -0.000050
    30  H    0.000000   0.000004  -0.000002  -0.000044  -0.000015   0.000191
    31  H    0.000000   0.000000   0.000000   0.000066   0.000003  -0.000065
    32  Cu  -0.000014  -0.000227   0.000100   0.008529  -0.000083  -0.011425
    33  Cl   0.000002  -0.000394   0.000108   0.009586   0.000842  -0.016083
    34  O   -0.000009   0.000043  -0.000014   0.001981  -0.000015   0.006870
    35  O   -0.000021   0.000093  -0.000067   0.001679   0.000355   0.009145
    36  H   -0.000005  -0.000034   0.000015   0.001293   0.000267  -0.001012
    37  H   -0.000001  -0.000028   0.000017   0.001147   0.000250  -0.001920
    38  H   -0.000002  -0.000009   0.000002   0.000557   0.000013  -0.000646
    39  H    0.000000  -0.000009   0.000001   0.000563   0.000024  -0.000902
    40  N    0.000000   0.000001   0.000000   0.000489   0.000042  -0.000197
    41  C    0.000000  -0.000013   0.000004   0.001897   0.000132  -0.002388
    42  O    0.000000   0.000000   0.000000  -0.000033  -0.000002   0.000046
    43  O    0.000000  -0.000013   0.000002   0.001412   0.000096  -0.001431
    44  H    0.000000   0.000009  -0.000008  -0.000434  -0.000047   0.002236
    45  H    0.000000  -0.000001   0.000000   0.000028   0.000004  -0.000066
    46  H    0.000000   0.000001   0.000000  -0.000086  -0.000002  -0.000147
    47  H    0.000000   0.000000   0.000000   0.000082   0.000002  -0.000118
              13         14         15         16         17         18
     1  C   -0.000253   0.000340  -0.000099   0.000029  -0.001772  -0.000162
     2  C    0.000662  -0.000645   0.000470  -0.000126   0.006976   0.000734
     3  H   -0.000089  -0.000046   0.000029   0.000022   0.000426   0.000086
     4  H   -0.000043   0.000092  -0.000013  -0.000012  -0.000160  -0.000037
     5  H    0.000036   0.000000   0.000000  -0.000006  -0.000005  -0.000012
     6  C   -0.000812   0.000502   0.000354  -0.000141   0.000607   0.000003
     7  H    0.000122  -0.000094  -0.000016   0.000010   0.000049   0.000006
     8  H   -0.000271   0.000007   0.000252  -0.000019  -0.000083  -0.000020
     9  H   -0.000181   0.000041   0.000035   0.000005   0.000056   0.000010
    10  C   -0.010863   0.001999  -0.001175   0.000848  -0.012664  -0.001531
    11  H    0.000100   0.000026   0.000053  -0.000007  -0.000251   0.000058
    12  C    0.013396  -0.001876  -0.001169  -0.000414  -0.011274  -0.001591
    13  N    0.003539  -0.000669   0.000384  -0.000843   0.000670  -0.000252
    14  H   -0.000669  -0.000370   0.000033   0.000138   0.000021   0.000072
    15  H    0.000384   0.000033  -0.000630   0.000054   0.000277   0.000056
    16  H   -0.000843   0.000138   0.000054  -0.000076   0.000059   0.000013
    17  O    0.000670   0.000021   0.000277   0.000059   0.069118  -0.000054
    18  O   -0.000252   0.000072   0.000056   0.000013  -0.000054   0.002751
    19  H    0.000096  -0.000081  -0.000003   0.000017   0.000268   0.000273
    20  C    0.000269  -0.000021  -0.000013  -0.000001   0.000064  -0.000015
    21  C    0.000049  -0.000005   0.000037   0.000016  -0.000220  -0.000003
    22  C    0.000003   0.000000  -0.000003   0.000000   0.000000   0.000000
    23  H    0.000001   0.000000   0.000000   0.000000  -0.000002   0.000000
    24  H    0.000000   0.000000   0.000000   0.000000  -0.000001   0.000000
    25  H   -0.000002   0.000000   0.000002   0.000000   0.000005   0.000000
    26  C   -0.000099   0.000006  -0.000019  -0.000013   0.000178   0.000002
    27  H   -0.000002   0.000000   0.000003   0.000000   0.000010   0.000000
    28  H   -0.000008   0.000000   0.000001  -0.000001   0.000014   0.000000
    29  H    0.000037  -0.000002  -0.000001   0.000003  -0.000047   0.000001
    30  H    0.000043  -0.000001  -0.000026   0.000000  -0.000097  -0.000002
    31  H   -0.000007   0.000000   0.000002  -0.000001   0.000046   0.000001
    32  Cu  -0.001734   0.000360  -0.000075  -0.000187  -0.013756   0.001473
    33  Cl  -0.006752   0.000014   0.001793   0.000833   0.008662   0.000126
    34  O    0.002073  -0.000042  -0.000373  -0.000182  -0.008185  -0.000204
    35  O    0.001268  -0.000021  -0.000411  -0.000073  -0.009063  -0.000246
    36  H   -0.000327   0.000001   0.000079   0.000014   0.000525   0.000014
    37  H   -0.000284   0.000014   0.000088   0.000009   0.001356   0.000037
    38  H   -0.000245  -0.000025   0.000040   0.000042   0.000433   0.000020
    39  H   -0.000126  -0.000019   0.000058   0.000019   0.001141   0.000025
    40  N   -0.000048   0.000009  -0.000032  -0.000024   0.000346   0.000003
    41  C   -0.000558   0.000035   0.000090  -0.000020   0.001328   0.000055
    42  O    0.000004  -0.000001  -0.000001   0.000001   0.000004   0.000000
    43  O   -0.000364   0.000006   0.000084  -0.000008   0.002480   0.000048
    44  H    0.000259  -0.000007  -0.000051  -0.000018  -0.001070  -0.000029
    45  H   -0.000004   0.000000   0.000007   0.000000   0.000041   0.000000
    46  H   -0.000018   0.000001   0.000002   0.000006  -0.000016   0.000002
    47  H   -0.000014   0.000000   0.000001   0.000001   0.000012   0.000004
              19         20         21         22         23         24
     1  C    0.000142  -0.000045  -0.000036  -0.000001   0.000000   0.000000
     2  C   -0.000013   0.000209   0.000212   0.000005   0.000001   0.000000
     3  H   -0.000050  -0.000004   0.000003   0.000000   0.000000   0.000000
     4  H    0.000044  -0.000002  -0.000001   0.000000   0.000000   0.000000
     5  H    0.000001   0.000001   0.000001   0.000000   0.000000   0.000000
     6  C    0.000053   0.000017   0.000009   0.000001   0.000000   0.000000
     7  H   -0.000011   0.000000   0.000000   0.000000   0.000000   0.000000
     8  H    0.000000   0.000001  -0.000001   0.000000   0.000000   0.000000
     9  H    0.000003   0.000000   0.000001   0.000000   0.000000   0.000000
    10  C    0.000091  -0.000530  -0.000615  -0.000016  -0.000004  -0.000002
    11  H    0.000037  -0.000056  -0.000065   0.000000   0.000000   0.000000
    12  C   -0.000268   0.000099   0.000233  -0.000001   0.000005   0.000003
    13  N    0.000096   0.000269   0.000049   0.000003   0.000001   0.000000
    14  H   -0.000081  -0.000021  -0.000005   0.000000   0.000000   0.000000
    15  H   -0.000003  -0.000013   0.000037  -0.000003   0.000000   0.000000
    16  H    0.000017  -0.000001   0.000016   0.000000   0.000000   0.000000
    17  O    0.000268   0.000064  -0.000220   0.000000  -0.000002  -0.000001
    18  O    0.000273  -0.000015  -0.000003   0.000000   0.000000   0.000000
    19  H   -0.000268   0.000003   0.000007   0.000000   0.000000   0.000000
    20  C    0.000003  -0.022524   0.038101  -0.000334   0.000413   0.000581
    21  C    0.000007   0.038101  -0.069902   0.003984  -0.000815  -0.001128
    22  C    0.000000  -0.000334   0.003984   0.000326   0.000120   0.000157
    23  H    0.000000   0.000413  -0.000815   0.000120   0.000000   0.000022
    24  H    0.000000   0.000581  -0.001128   0.000157   0.000022   0.000011
    25  H    0.000000   0.000379  -0.000106  -0.000141  -0.000174  -0.000140
    26  C   -0.000006  -0.015553   0.030797  -0.002653   0.000361   0.000476
    27  H    0.000000   0.001539  -0.002435   0.000237  -0.000120  -0.000136
    28  H    0.000000  -0.001940   0.003677  -0.000161   0.000071   0.000113
    29  H    0.000004   0.000763  -0.003448   0.000133  -0.000061  -0.000064
    30  H   -0.000001   0.000887  -0.001517   0.000232   0.000098   0.000113
    31  H   -0.000002  -0.001648   0.002148  -0.000152   0.000022   0.000018
    32  Cu  -0.000209   0.004875  -0.009221   0.000302   0.000078   0.000040
    33  Cl  -0.000063   0.002469  -0.001295   0.000003  -0.000166  -0.000124
    34  O   -0.000064  -0.000366   0.000430   0.000004   0.000005   0.000003
    35  O   -0.000040  -0.000252   0.000713   0.000008   0.000008   0.000006
    36  H   -0.000018  -0.000091   0.000813  -0.000017   0.000001   0.000003
    37  H   -0.000011   0.000113   0.000274  -0.000004  -0.000001  -0.000001
    38  H   -0.000016  -0.000329   0.000221  -0.000005  -0.000001   0.000001
    39  H   -0.000013  -0.000085   0.000171   0.000002   0.000001   0.000001
    40  N   -0.000004  -0.003816   0.010964  -0.000747   0.000115   0.000117
    41  C   -0.000018  -0.005843   0.009050  -0.001596  -0.000085  -0.000107
    42  O   -0.000001   0.000596  -0.000497  -0.000018   0.000004   0.000002
    43  O   -0.000025   0.000620  -0.003506   0.000087  -0.000040  -0.000025
    44  H    0.000009   0.001112  -0.005496   0.000655   0.000323   0.000157
    45  H   -0.000001   0.000388   0.000421  -0.000053  -0.000051  -0.000038
    46  H    0.000002   0.001742  -0.003004   0.000020  -0.000109  -0.000048
    47  H   -0.000006  -0.000375   0.000056  -0.000014  -0.000007  -0.000003
              25         26         27         28         29         30
     1  C    0.000000   0.000060  -0.000001   0.000007  -0.000045  -0.000002
     2  C    0.000002  -0.000287   0.000004  -0.000026   0.000194  -0.000024
     3  H    0.000000  -0.000006   0.000002   0.000000   0.000003  -0.000007
     4  H    0.000000   0.000002   0.000000   0.000000  -0.000002   0.000000
     5  H    0.000000  -0.000002   0.000000   0.000000   0.000001   0.000001
     6  C    0.000000  -0.000023   0.000000  -0.000003   0.000017   0.000000
     7  H    0.000000  -0.000001   0.000000   0.000000   0.000000   0.000000
     8  H    0.000000  -0.000002   0.000000  -0.000001   0.000003   0.000004
     9  H    0.000000  -0.000001   0.000000   0.000000   0.000001  -0.000002
    10  C    0.000005   0.000612   0.000005   0.000045  -0.000292  -0.000044
    11  H    0.000001   0.000098   0.000002   0.000011  -0.000065  -0.000015
    12  C   -0.000020  -0.000007  -0.000040  -0.000001  -0.000050   0.000191
    13  N   -0.000002  -0.000099  -0.000002  -0.000008   0.000037   0.000043
    14  H    0.000000   0.000006   0.000000   0.000000  -0.000002  -0.000001
    15  H    0.000002  -0.000019   0.000003   0.000001  -0.000001  -0.000026
    16  H    0.000000  -0.000013   0.000000  -0.000001   0.000003   0.000000
    17  O    0.000005   0.000178   0.000010   0.000014  -0.000047  -0.000097
    18  O    0.000000   0.000002   0.000000   0.000000   0.000001  -0.000002
    19  H    0.000000  -0.000006   0.000000   0.000000   0.000004  -0.000001
    20  C    0.000379  -0.015553   0.001539  -0.001940   0.000763   0.000887
    21  C   -0.000106   0.030797  -0.002435   0.003677  -0.003448  -0.001517
    22  C   -0.000141  -0.002653   0.000237  -0.000161   0.000133   0.000232
    23  H   -0.000174   0.000361  -0.000120   0.000071  -0.000061   0.000098
    24  H   -0.000140   0.000476  -0.000136   0.000113  -0.000064   0.000113
    25  H    0.000508  -0.000112   0.000220  -0.000024   0.000047  -0.000480
    26  C   -0.000112  -0.015232   0.000495  -0.001838   0.002441   0.000637
    27  H    0.000220   0.000495   0.000196   0.000051   0.000057  -0.000357
    28  H   -0.000024  -0.001838   0.000051  -0.000569   0.000458   0.000160
    29  H    0.000047   0.002441   0.000057   0.000458  -0.000890  -0.000199
    30  H   -0.000480   0.000637  -0.000357   0.000160  -0.000199   0.001128
    31  H    0.000093  -0.000786   0.000166  -0.000106   0.000112  -0.000069
    32  Cu  -0.000806   0.006697  -0.000732   0.000689  -0.002340   0.003616
    33  Cl   0.000778  -0.000573   0.000513  -0.000071   0.001141  -0.003891
    34  O   -0.000017  -0.000234  -0.000018  -0.000016   0.000011   0.000172
    35  O   -0.000022  -0.000783  -0.000047  -0.000110   0.000342   0.000407
    36  H    0.000018  -0.000732   0.000032  -0.000100   0.000329  -0.000183
    37  H    0.000012  -0.000419   0.000041  -0.000037   0.000231  -0.000176
    38  H    0.000012  -0.000112   0.000012  -0.000008   0.000016  -0.000031
    39  H    0.000003  -0.000094   0.000006  -0.000005   0.000018  -0.000013
    40  N   -0.000370  -0.004631   0.000004  -0.000084   0.000375   0.000605
    41  C    0.000787  -0.003803   0.001077  -0.000393   0.001486  -0.002078
    42  O   -0.000022   0.000164  -0.000085   0.000018  -0.000035   0.000065
    43  O    0.000012   0.001126  -0.000108   0.000080  -0.000139  -0.000185
    44  H   -0.001068   0.003215  -0.000798   0.000059  -0.000317   0.002083
    45  H    0.000313  -0.000491   0.000120  -0.000064   0.000121  -0.000311
    46  H    0.000113   0.000981   0.000026   0.000084  -0.000078  -0.000225
    47  H    0.000010  -0.000058   0.000049  -0.000001   0.000022  -0.000043
              31         32         33         34         35         36
     1  C    0.000002   0.001147   0.000345   0.000190   0.000823   0.000203
     2  C   -0.000013  -0.002139   0.000279  -0.001355  -0.003149  -0.000538
     3  H    0.000001   0.000491   0.000229  -0.000104  -0.000366   0.000027
     4  H    0.000000  -0.000042  -0.000015   0.000024   0.000066   0.000007
     5  H    0.000000  -0.000124  -0.000050   0.000006   0.000026  -0.000017
     6  C    0.000000  -0.000222   0.000014  -0.000101  -0.000466  -0.000031
     7  H    0.000000  -0.000014   0.000002  -0.000009  -0.000021  -0.000005
     8  H    0.000000  -0.000227  -0.000394   0.000043   0.000093  -0.000034
     9  H    0.000000   0.000100   0.000108  -0.000014  -0.000067   0.000015
    10  C    0.000066   0.008529   0.009586   0.001981   0.001679   0.001293
    11  H    0.000003  -0.000083   0.000842  -0.000015   0.000355   0.000267
    12  C   -0.000065  -0.011425  -0.016083   0.006870   0.009145  -0.001012
    13  N   -0.000007  -0.001734  -0.006752   0.002073   0.001268  -0.000327
    14  H    0.000000   0.000360   0.000014  -0.000042  -0.000021   0.000001
    15  H    0.000002  -0.000075   0.001793  -0.000373  -0.000411   0.000079
    16  H   -0.000001  -0.000187   0.000833  -0.000182  -0.000073   0.000014
    17  O    0.000046  -0.013756   0.008662  -0.008185  -0.009063   0.000525
    18  O    0.000001   0.001473   0.000126  -0.000204  -0.000246   0.000014
    19  H   -0.000002  -0.000209  -0.000063  -0.000064  -0.000040  -0.000018
    20  C   -0.001648   0.004875   0.002469  -0.000366  -0.000252  -0.000091
    21  C    0.002148  -0.009221  -0.001295   0.000430   0.000713   0.000813
    22  C   -0.000152   0.000302   0.000003   0.000004   0.000008  -0.000017
    23  H    0.000022   0.000078  -0.000166   0.000005   0.000008   0.000001
    24  H    0.000018   0.000040  -0.000124   0.000003   0.000006   0.000003
    25  H    0.000093  -0.000806   0.000778  -0.000017  -0.000022   0.000018
    26  C   -0.000786   0.006697  -0.000573  -0.000234  -0.000783  -0.000732
    27  H    0.000166  -0.000732   0.000513  -0.000018  -0.000047   0.000032
    28  H   -0.000106   0.000689  -0.000071  -0.000016  -0.000110  -0.000100
    29  H    0.000112  -0.002340   0.001141   0.000011   0.000342   0.000329
    30  H   -0.000069   0.003616  -0.003891   0.000172   0.000407  -0.000183
    31  H   -0.000133   0.000112   0.000446  -0.000089  -0.000080  -0.000011
    32  Cu   0.000112   0.951890  -0.081169  -0.015316  -0.012942   0.000286
    33  Cl   0.000446  -0.081169   0.193890  -0.023014  -0.023623   0.002029
    34  O   -0.000089  -0.015316  -0.023014   0.068747   0.002611  -0.000285
    35  O   -0.000080  -0.012942  -0.023623   0.002611   0.071736  -0.002342
    36  H   -0.000011   0.000286   0.002029  -0.000285  -0.002342  -0.000594
    37  H    0.000008   0.000085   0.002485  -0.000248  -0.004351   0.000556
    38  H   -0.000019   0.001116   0.001537  -0.001972  -0.000267  -0.000006
    39  H   -0.000023   0.001818   0.001108  -0.003319  -0.000205  -0.000018
    40  N   -0.000448   0.004429   0.002180  -0.000933  -0.000466  -0.000238
    41  C    0.000152  -0.008905   0.012669  -0.002162  -0.002824  -0.000036
    42  O    0.000008   0.000362  -0.000233   0.000009   0.000032  -0.000005
    43  O    0.000216   0.001722   0.003622  -0.002004  -0.002014  -0.000018
    44  H   -0.000437   0.017919  -0.024981   0.002984   0.002463  -0.000343
    45  H    0.000026  -0.001045   0.001499  -0.000141  -0.000094   0.000001
    46  H    0.000376  -0.003564   0.001845   0.000070  -0.000021   0.000056
    47  H    0.000019  -0.000155   0.000178  -0.000024  -0.000067   0.000001
              37         38         39         40         41         42
     1  C    0.000145   0.000031   0.000020   0.000014   0.000071  -0.000001
     2  C   -0.000259  -0.000020  -0.000068  -0.000103  -0.000341   0.000011
     3  H    0.000144   0.000000   0.000005   0.000001   0.000037  -0.000001
     4  H   -0.000004   0.000002   0.000002   0.000000   0.000001   0.000000
     5  H   -0.000026  -0.000001  -0.000002   0.000000  -0.000006   0.000000
     6  C   -0.000052   0.000005  -0.000003  -0.000004  -0.000015   0.000000
     7  H   -0.000001  -0.000002   0.000000   0.000000   0.000000   0.000000
     8  H   -0.000028  -0.000009  -0.000009   0.000001  -0.000013   0.000000
     9  H    0.000017   0.000002   0.000001   0.000000   0.000004   0.000000
    10  C    0.001147   0.000557   0.000563   0.000489   0.001897  -0.000033
    11  H    0.000250   0.000013   0.000024   0.000042   0.000132  -0.000002
    12  C   -0.001920  -0.000646  -0.000902  -0.000197  -0.002388   0.000046
    13  N   -0.000284  -0.000245  -0.000126  -0.000048  -0.000558   0.000004
    14  H    0.000014  -0.000025  -0.000019   0.000009   0.000035  -0.000001
    15  H    0.000088   0.000040   0.000058  -0.000032   0.000090  -0.000001
    16  H    0.000009   0.000042   0.000019  -0.000024  -0.000020   0.000001
    17  O    0.001356   0.000433   0.001141   0.000346   0.001328   0.000004
    18  O    0.000037   0.000020   0.000025   0.000003   0.000055   0.000000
    19  H   -0.000011  -0.000016  -0.000013  -0.000004  -0.000018  -0.000001
    20  C    0.000113  -0.000329  -0.000085  -0.003816  -0.005843   0.000596
    21  C    0.000274   0.000221   0.000171   0.010964   0.009050  -0.000497
    22  C   -0.000004  -0.000005   0.000002  -0.000747  -0.001596  -0.000018
    23  H   -0.000001  -0.000001   0.000001   0.000115  -0.000085   0.000004
    24  H   -0.000001   0.000001   0.000001   0.000117  -0.000107   0.000002
    25  H    0.000012   0.000012   0.000003  -0.000370   0.000787  -0.000022
    26  C   -0.000419  -0.000112  -0.000094  -0.004631  -0.003803   0.000164
    27  H    0.000041   0.000012   0.000006   0.000004   0.001077  -0.000085
    28  H   -0.000037  -0.000008  -0.000005  -0.000084  -0.000393   0.000018
    29  H    0.000231   0.000016   0.000018   0.000375   0.001486  -0.000035
    30  H   -0.000176  -0.000031  -0.000013   0.000605  -0.002078   0.000065
    31  H    0.000008  -0.000019  -0.000023  -0.000448   0.000152   0.000008
    32  Cu   0.000085   0.001116   0.001818   0.004429  -0.008905   0.000362
    33  Cl   0.002485   0.001537   0.001108   0.002180   0.012669  -0.000233
    34  O   -0.000248  -0.001972  -0.003319  -0.000933  -0.002162   0.000009
    35  O   -0.004351  -0.000267  -0.000205  -0.000466  -0.002824   0.000032
    36  H    0.000556  -0.000006  -0.000018  -0.000238  -0.000036  -0.000005
    37  H    0.002444   0.000010   0.000001  -0.000090   0.000549  -0.000030
    38  H    0.000010  -0.000570   0.000293  -0.000131   0.000225  -0.000006
    39  H    0.000001   0.000293   0.001510  -0.000148   0.000062   0.000000
    40  N   -0.000090  -0.000131  -0.000148  -0.010067  -0.005633   0.000098
    41  C    0.000549   0.000225   0.000062  -0.005633   0.003263   0.000034
    42  O   -0.000030  -0.000006   0.000000   0.000098   0.000034  -0.000232
    43  O    0.000190  -0.000016   0.000007   0.001537   0.004560  -0.000373
    44  H   -0.000552  -0.000583  -0.000510   0.007052  -0.006016   0.000233
    45  H    0.000010   0.000027   0.000016  -0.000226   0.000479  -0.000025
    46  H    0.000039   0.000253   0.000200   0.001635   0.002263  -0.000039
    47  H    0.000038   0.000001   0.000000  -0.000015   0.000480  -0.000049
              43         44         45         46         47
     1  C    0.000084   0.000036   0.000000  -0.000007   0.000006
     2  C   -0.000291  -0.000261   0.000002   0.000038  -0.000012
     3  H    0.000018  -0.000035   0.000001   0.000003   0.000001
     4  H    0.000002   0.000004   0.000000  -0.000001   0.000001
     5  H   -0.000005   0.000003   0.000000   0.000000  -0.000001
     6  C   -0.000017  -0.000056   0.000000   0.000004   0.000001
     7  H    0.000000   0.000000   0.000000   0.000000   0.000000
     8  H   -0.000013   0.000009  -0.000001   0.000001   0.000000
     9  H    0.000002  -0.000008   0.000000   0.000000   0.000000
    10  C    0.001412  -0.000434   0.000028  -0.000086   0.000082
    11  H    0.000096  -0.000047   0.000004  -0.000002   0.000002
    12  C   -0.001431   0.002236  -0.000066  -0.000147  -0.000118
    13  N   -0.000364   0.000259  -0.000004  -0.000018  -0.000014
    14  H    0.000006  -0.000007   0.000000   0.000001   0.000000
    15  H    0.000084  -0.000051   0.000007   0.000002   0.000001
    16  H   -0.000008  -0.000018   0.000000   0.000006   0.000001
    17  O    0.002480  -0.001070   0.000041  -0.000016   0.000012
    18  O    0.000048  -0.000029   0.000000   0.000002   0.000004
    19  H   -0.000025   0.000009  -0.000001   0.000002  -0.000006
    20  C    0.000620   0.001112   0.000388   0.001742  -0.000375
    21  C   -0.003506  -0.005496   0.000421  -0.003004   0.000056
    22  C    0.000087   0.000655  -0.000053   0.000020  -0.000014
    23  H   -0.000040   0.000323  -0.000051  -0.000109  -0.000007
    24  H   -0.000025   0.000157  -0.000038  -0.000048  -0.000003
    25  H    0.000012  -0.001068   0.000313   0.000113   0.000010
    26  C    0.001126   0.003215  -0.000491   0.000981  -0.000058
    27  H   -0.000108  -0.000798   0.000120   0.000026   0.000049
    28  H    0.000080   0.000059  -0.000064   0.000084  -0.000001
    29  H   -0.000139  -0.000317   0.000121  -0.000078   0.000022
    30  H   -0.000185   0.002083  -0.000311  -0.000225  -0.000043
    31  H    0.000216  -0.000437   0.000026   0.000376   0.000019
    32  Cu   0.001722   0.017919  -0.001045  -0.003564  -0.000155
    33  Cl   0.003622  -0.024981   0.001499   0.001845   0.000178
    34  O   -0.002004   0.002984  -0.000141   0.000070  -0.000024
    35  O   -0.002014   0.002463  -0.000094  -0.000021  -0.000067
    36  H   -0.000018  -0.000343   0.000001   0.000056   0.000001
    37  H    0.000190  -0.000552   0.000010   0.000039   0.000038
    38  H   -0.000016  -0.000583   0.000027   0.000253   0.000001
    39  H    0.000007  -0.000510   0.000016   0.000200   0.000000
    40  N    0.001537   0.007052  -0.000226   0.001635  -0.000015
    41  C    0.004560  -0.006016   0.000479   0.002263   0.000480
    42  O   -0.000373   0.000233  -0.000025  -0.000039  -0.000049
    43  O   -0.005007  -0.001569   0.000084  -0.000199   0.000025
    44  H   -0.001569   0.004704  -0.001840  -0.001262  -0.000099
    45  H    0.000084  -0.001840   0.000205   0.000433   0.000009
    46  H   -0.000199  -0.001262   0.000433  -0.001147   0.000018
    47  H    0.000025  -0.000099   0.000009   0.000018   0.000053
 Mulliken charges and spin densities:
               1          2
     1  C   -0.784227  -0.000098
     2  C    0.403456   0.000437
     3  H    0.182754  -0.000019
     4  H    0.185581   0.000002
     5  H    0.167469  -0.000005
     6  C   -0.551914   0.000333
     7  H    0.163797  -0.000014
     8  H    0.138266  -0.000041
     9  H    0.166076   0.000064
    10  C   -0.757316   0.002283
    11  H    0.241782   0.000162
    12  C    0.265415  -0.004182
    13  N    0.166616  -0.001858
    14  H    0.339990  -0.000209
    15  H    0.234542   0.000176
    16  H    0.312047  -0.000034
    17  O   -0.162557   0.036451
    18  O   -0.128220   0.001715
    19  H    0.359645  -0.000140
    20  C   -0.052518   0.001399
    21  C    0.105604  -0.000927
    22  C   -0.640502   0.000363
    23  H    0.165335   0.000011
    24  H    0.184029   0.000006
    25  H    0.162459  -0.000181
    26  C   -0.736646  -0.000223
    27  H    0.253032  -0.000012
    28  H    0.194965  -0.000032
    29  H    0.194935   0.000293
    30  H    0.161142   0.000463
    31  H    0.371362  -0.000048
    32  Cu   0.354756   0.841703
    33  Cl  -0.739054   0.068726
    34  O   -0.394867   0.025427
    35  O   -0.334032   0.027350
    36  H    0.295900  -0.000430
    37  H    0.325480   0.001800
    38  H    0.316935  -0.000153
    39  H    0.350855   0.001513
    40  N   -0.174823   0.001560
    41  C   -0.106845  -0.002054
    42  O   -0.134878   0.000004
    43  O   -0.319184   0.000763
    44  H    0.115771  -0.002373
    45  H    0.375272  -0.000214
    46  H    0.401953   0.000238
    47  H    0.360361   0.000006
 Sum of Mulliken charges =   2.00000   1.00000
 Mulliken charges and spin densities with hydrogens summed into heavy atoms:
               1          2
     1  C   -0.248423  -0.000119
     2  C    0.645238   0.000599
     6  C   -0.083774   0.000342
    10  C   -0.417327   0.002073
    12  C    0.265415  -0.004182
    13  N    0.713205  -0.001715
    17  O   -0.162557   0.036451
    18  O    0.231425   0.001575
    20  C    0.318845   0.001351
    21  C    0.358636  -0.000939
    22  C   -0.128678   0.000199
    26  C   -0.185604   0.000501
    32  Cu   0.354756   0.841703
    33  Cl  -0.739054   0.068726
    34  O    0.272923   0.026786
    35  O    0.287348   0.028720
    40  N    0.718174  -0.000790
    41  C   -0.106845  -0.002054
    42  O    0.225482   0.000010
    43  O   -0.319184   0.000763
 APT charges:
               1
     1  C    0.058333
     2  C    0.192398
     3  H   -0.021140
     4  H   -0.012202
     5  H   -0.010823
     6  C    0.055699
     7  H   -0.016182
     8  H   -0.026277
     9  H   -0.018216
    10  C    0.198567
    11  H   -0.032793
    12  C    1.622055
    13  N   -0.721202
    14  H   -0.006112
    15  H    0.247735
    16  H    0.229585
    17  O   -1.214847
    18  O   -0.965657
    19  H    0.433488
    20  C    0.214726
    21  C    0.181038
    22  C    0.035119
    23  H   -0.012061
    24  H    0.000430
    25  H   -0.021839
    26  C    0.014432
    27  H   -0.009293
    28  H    0.005338
    29  H   -0.017900
    30  H   -0.003912
    31  H    0.039189
    32  Cu   1.991342
    33  Cl  -0.949040
    34  O   -0.821855
    35  O   -0.813830
    36  H    0.412302
    37  H    0.403954
    38  H    0.410405
    39  H    0.405016
    40  N   -0.502071
    41  C    1.608589
    42  O   -0.959590
    43  O   -1.154013
    44  H    0.496745
    45  H    0.325431
    46  H    0.309237
    47  H    0.419702
 Sum of APT charges =   2.00000
 APT charges with hydrogens summed into heavy atoms:
               1
     1  C    0.014169
     2  C    0.159605
     6  C   -0.004976
    10  C    0.192455
    12  C    1.622055
    13  N   -0.243881
    17  O   -1.214847
    18  O   -0.532169
    20  C    0.253915
    21  C    0.171745
    22  C    0.001649
    26  C   -0.002042
    32  Cu   1.991342
    33  Cl  -0.949040
    34  O   -0.006434
    35  O    0.002426
    40  N    0.629342
    41  C    1.608589
    42  O   -0.539888
    43  O   -1.154013
 Electronic spatial extent (au):  <R**2>=           8856.6378
 Charge=              2.0000 electrons
 Dipole moment (field-independent basis, Debye):
    X=             -7.3964    Y=              4.3459    Z=             -6.0070  Tot=             10.4727
 Quadrupole moment (field-independent basis, Debye-Ang):
   XX=            -28.1491   YY=           -116.7813   ZZ=            -94.9208
   XY=              0.5366   XZ=             10.2714   YZ=              4.0985
 Traceless Quadrupole moment (field-independent basis, Debye-Ang):
   XX=             51.8013   YY=            -36.8309   ZZ=            -14.9704
   XY=              0.5366   XZ=             10.2714   YZ=              4.0985
 Octapole moment (field-independent basis, Debye-Ang**2):
  XXX=           -181.5398  YYY=             80.0551  ZZZ=            -78.7416  XYY=             26.9158
  XXY=            -31.7387  XXZ=            -52.2019  XZZ=            -24.4786  YZZ=             -4.8734
  YYZ=            -29.3583  XYZ=            -17.7825
 Hexadecapole moment (field-independent basis, Debye-Ang**3):
 XXXX=          -6845.3367 YYYY=          -1348.6702 ZZZZ=           -909.8944 XXXY=             31.5375
 XXXZ=            127.1096 YYYX=              8.9237 YYYZ=            -11.8899 ZZZX=             28.8168
 ZZZY=             25.6775 XXYY=          -1565.8279 XXZZ=          -1411.7058 YYZZ=           -392.4766
 XXYZ=             22.6976 YYXZ=            -27.8420 ZZXY=             24.1207
 N-N= 2.592243783339D+03 E-N=-1.239569434916D+04  KE= 3.053504679739D+03
  Exact polarizability: 248.483   7.418 230.654   0.815  -2.225 208.218
 Approx polarizability: 214.032   2.999 205.418  -2.705  -1.553 188.276
                          Isotropic Fermi Contact Couplings
        Atom                 a.u.       MegaHertz       Gauss      10(-4) cm-1
     1  C(13)              0.00004       0.05047       0.01801       0.01684
     2  C(13)             -0.00011      -0.12422      -0.04432      -0.04143
     3  H(1)               0.00000      -0.00331      -0.00118      -0.00110
     4  H(1)               0.00000      -0.01260      -0.00450      -0.00420
     5  H(1)               0.00000       0.00225       0.00080       0.00075
     6  C(13)              0.00002       0.02733       0.00975       0.00912
     7  H(1)               0.00000      -0.00096      -0.00034      -0.00032
     8  H(1)               0.00000      -0.00804      -0.00287      -0.00268
     9  H(1)               0.00001       0.02592       0.00925       0.00864
    10  C(13)             -0.00003      -0.03267      -0.01166      -0.01090
    11  H(1)               0.00000       0.00976       0.00348       0.00326
    12  C(13)             -0.00086      -0.96628      -0.34479      -0.32232
    13  N(14)             -0.00200      -0.64773      -0.23113      -0.21606
    14  H(1)              -0.00008      -0.37269      -0.13298      -0.12431
    15  H(1)              -0.00001      -0.05889      -0.02101      -0.01964
    16  H(1)              -0.00002      -0.09911      -0.03537      -0.03306
    17  O(17)              0.05186     -31.43639     -11.21729     -10.48605
    18  O(17)              0.00132      -0.80232      -0.28629      -0.26762
    19  H(1)              -0.00005      -0.20934      -0.07470      -0.06983
    20  C(13)              0.00001       0.00766       0.00273       0.00255
    21  C(13)              0.00000      -0.00388      -0.00138      -0.00129
    22  C(13)              0.00000      -0.00017      -0.00006      -0.00006
    23  H(1)               0.00000       0.00001       0.00000       0.00000
    24  H(1)               0.00000      -0.00066      -0.00023      -0.00022
    25  H(1)               0.00000       0.00047       0.00017       0.00016
    26  C(13)             -0.00002      -0.02059      -0.00735      -0.00687
    27  H(1)               0.00000       0.00213       0.00076       0.00071
    28  H(1)               0.00000      -0.00763      -0.00272      -0.00255
    29  H(1)               0.00000       0.00460       0.00164       0.00153
    30  H(1)               0.00000      -0.00536      -0.00191      -0.00179
    31  H(1)               0.00000      -0.01257      -0.00448      -0.00419
    32  Cu(63)            -0.26211    -310.88969    -110.93317    -103.70164
    33  Cl(35)             0.04061      17.80498       6.35326       5.93910
    34  O(17)              0.07489     -45.39536     -16.19819     -15.14226
    35  O(17)              0.07321     -44.38191     -15.83657     -14.80421
    36  H(1)              -0.00042      -1.86896      -0.66689      -0.62342
    37  H(1)               0.00024       1.06901       0.38145       0.35658
    38  H(1)              -0.00027      -1.19987      -0.42814      -0.40023
    39  H(1)               0.00040       1.77081       0.63187       0.59068
    40  N(14)             -0.00028      -0.08985      -0.03206      -0.02997
    41  C(13)             -0.00026      -0.29089      -0.10380      -0.09703
    42  O(17)             -0.00001       0.00651       0.00232       0.00217
    43  O(17)             -0.00326       1.97739       0.70558       0.65959
    44  H(1)               0.00001       0.06324       0.02257       0.02110
    45  H(1)               0.00001       0.02990       0.01067       0.00997
    46  H(1)               0.00000       0.01637       0.00584       0.00546
    47  H(1)               0.00000      -0.00281      -0.00100      -0.00094
 --------------------------------------------------------
       Center         ----  Spin Dipole Couplings  ----
                      3XX-RR        3YY-RR        3ZZ-RR
 --------------------------------------------------------
     1   Atom        0.001385     -0.000789     -0.000596
     2   Atom        0.003487     -0.002234     -0.001253
     3   Atom        0.000838     -0.000206     -0.000632
     4   Atom        0.001243     -0.000551     -0.000691
     5   Atom        0.000724     -0.000594     -0.000130
     6   Atom        0.001778     -0.001091     -0.000687
     7   Atom        0.001458     -0.000776     -0.000681
     8   Atom        0.001677     -0.000804     -0.000873
     9   Atom        0.000928     -0.000758     -0.000170
    10   Atom        0.008626     -0.003405     -0.005222
    11   Atom        0.002842     -0.003421      0.000579
    12   Atom        0.011693     -0.001337     -0.010356
    13   Atom        0.015729     -0.006090     -0.009639
    14   Atom        0.004322     -0.002175     -0.002147
    15   Atom        0.006050     -0.000971     -0.005078
    16   Atom        0.006921     -0.002648     -0.004272
    17   Atom       -0.049987      0.118156     -0.068169
    18   Atom        0.013401     -0.003057     -0.010343
    19   Atom       -0.000060      0.002103     -0.002043
    20   Atom        0.002593     -0.001109     -0.001485
    21   Atom        0.001543     -0.000773     -0.000770
    22   Atom        0.001001     -0.000513     -0.000488
    23   Atom        0.000811     -0.000394     -0.000416
    24   Atom        0.000666     -0.000372     -0.000294
    25   Atom        0.001107     -0.000552     -0.000555
    26   Atom        0.001501     -0.001131     -0.000370
    27   Atom        0.000950     -0.000422     -0.000529
    28   Atom        0.000737     -0.000703     -0.000034
    29   Atom        0.001365     -0.001395      0.000030
    30   Atom        0.001974     -0.001454     -0.000520
    31   Atom        0.001471     -0.000597     -0.000874
    32   Atom       -1.943670      0.198737      1.744933
    33   Atom        0.021371      0.171579     -0.192950
    34   Atom       -0.074284     -0.075900      0.150183
    35   Atom       -0.077091     -0.069322      0.146413
    36   Atom       -0.008487     -0.007283      0.015769
    37   Atom       -0.010957      0.003874      0.007084
    38   Atom       -0.006003     -0.004509      0.010512
    39   Atom       -0.010824     -0.002031      0.012855
    40   Atom        0.003891     -0.001959     -0.001932
    41   Atom        0.002760     -0.000065     -0.002696
    42   Atom        0.000829      0.000609     -0.001439
    43   Atom        0.005872      0.000768     -0.006640
    44   Atom        0.007452     -0.003356     -0.004096
    45   Atom        0.002337     -0.001161     -0.001176
    46   Atom        0.003261     -0.002081     -0.001181
    47   Atom       -0.000019      0.001362     -0.001343
 --------------------------------------------------------
                        XY            XZ            YZ
 --------------------------------------------------------
     1   Atom        0.001094      0.001257      0.000499
     2   Atom        0.000639      0.002547      0.000194
     3   Atom        0.001674      0.001268      0.000906
     4   Atom        0.000811      0.000574      0.000203
     5   Atom        0.000569      0.000995      0.000359
     6   Atom       -0.000509      0.001219     -0.000236
     7   Atom       -0.000250      0.000536     -0.000064
     8   Atom       -0.001216      0.001153     -0.000479
     9   Atom       -0.000259      0.001037     -0.000160
    10   Atom        0.000481      0.000691     -0.000538
    11   Atom        0.000589      0.004912      0.000420
    12   Atom        0.006455     -0.001903     -0.002524
    13   Atom       -0.009090     -0.000589      0.000135
    14   Atom        0.000290     -0.000896     -0.000057
    15   Atom       -0.007423      0.002932     -0.001752
    16   Atom       -0.006851     -0.005371      0.002745
    17   Atom        0.103707     -0.026578     -0.052240
    18   Atom        0.009280     -0.007195     -0.004817
    19   Atom        0.002683     -0.000762     -0.001420
    20   Atom       -0.001197     -0.000001     -0.000008
    21   Atom       -0.000532     -0.000629      0.000144
    22   Atom       -0.000094     -0.000270      0.000018
    23   Atom       -0.000139     -0.000060      0.000006
    24   Atom       -0.000059     -0.000308      0.000019
    25   Atom        0.000160     -0.000243     -0.000023
    26   Atom       -0.000280     -0.001544      0.000213
    27   Atom       -0.000624     -0.000491      0.000192
    28   Atom       -0.000113     -0.001016      0.000100
    29   Atom       -0.000884     -0.002292      0.000729
    30   Atom        0.000400     -0.002019     -0.000136
    31   Atom       -0.000845      0.000310     -0.000119
    32   Atom        3.198456     -0.336198      0.102874
    33   Atom        0.291793     -0.055552     -0.072078
    34   Atom        0.000094      0.002804      0.016491
    35   Atom        0.005227      0.020914      0.053449
    36   Atom        0.003961     -0.007145     -0.003529
    37   Atom       -0.002989     -0.002014      0.011390
    38   Atom        0.006473      0.007785      0.007817
    39   Atom       -0.001199      0.003172     -0.008255
    40   Atom        0.000080      0.000833      0.000022
    41   Atom       -0.003530      0.000013      0.000177
    42   Atom       -0.001899     -0.000219      0.000248
    43   Atom       -0.009886      0.000922     -0.001052
    44   Atom        0.001274      0.000746     -0.000129
    45   Atom        0.000347      0.000557      0.000013
    46   Atom       -0.000249      0.002287     -0.000186
    47   Atom       -0.002001     -0.000360      0.000478
 --------------------------------------------------------


 ---------------------------------------------------------------------------------
              Anisotropic Spin Dipole Couplings in Principal Axis System
 ---------------------------------------------------------------------------------

       Atom             a.u.   MegaHertz   Gauss  10(-4) cm-1        Axes

              Baa    -0.0013    -0.168    -0.060    -0.056 -0.4903  0.8087  0.3249
     1 C(13)  Bbb    -0.0012    -0.160    -0.057    -0.053 -0.2156 -0.4737  0.8539
              Bcc     0.0024     0.328     0.117     0.109  0.8444  0.3487  0.4066
 
              Baa    -0.0024    -0.324    -0.116    -0.108 -0.3802  0.5520  0.7421
     2 C(13)  Bbb    -0.0022    -0.302    -0.108    -0.101  0.1477  0.8283 -0.5404
              Bcc     0.0047     0.625     0.223     0.209  0.9131  0.0958  0.3964
 
              Baa    -0.0014    -0.769    -0.274    -0.257 -0.6450  0.7431  0.1782
     3 H(1)   Bbb    -0.0013    -0.715    -0.255    -0.238 -0.2129 -0.3986  0.8921
              Bcc     0.0028     1.484     0.529     0.495  0.7339  0.5375  0.4153
 
              Baa    -0.0009    -0.466    -0.166    -0.155 -0.4248  0.7579  0.4952
     4 H(1)   Bbb    -0.0008    -0.446    -0.159    -0.149 -0.0145 -0.5526  0.8333
              Bcc     0.0017     0.912     0.325     0.304  0.9052  0.3468  0.2458
 
              Baa    -0.0008    -0.431    -0.154    -0.144 -0.4817  0.8356  0.2641
     5 H(1)   Bbb    -0.0008    -0.416    -0.148    -0.139 -0.3605 -0.4637  0.8094
              Bcc     0.0016     0.847     0.302     0.283  0.7988  0.2946  0.5246
 
              Baa    -0.0012    -0.162    -0.058    -0.054 -0.1880  0.6531  0.7335
     6 C(13)  Bbb    -0.0012    -0.156    -0.056    -0.052  0.3631  0.7402 -0.5659
              Bcc     0.0024     0.318     0.113     0.106  0.9126 -0.1599  0.3763
 
              Baa    -0.0008    -0.433    -0.154    -0.144 -0.1309  0.5617  0.8169
     7 H(1)   Bbb    -0.0008    -0.428    -0.153    -0.143  0.2164  0.8203 -0.5294
              Bcc     0.0016     0.860     0.307     0.287  0.9675 -0.1075  0.2289
 
              Baa    -0.0013    -0.705    -0.252    -0.235 -0.1651  0.4329  0.8862
     8 H(1)   Bbb    -0.0013    -0.693    -0.247    -0.231  0.4617  0.8279 -0.3184
              Bcc     0.0026     1.398     0.499     0.466  0.8715 -0.3566  0.3366
 
              Baa    -0.0008    -0.427    -0.152    -0.142 -0.1790  0.8422  0.5086
     9 H(1)   Bbb    -0.0008    -0.423    -0.151    -0.141 -0.4963 -0.5237  0.6925
              Bcc     0.0016     0.849     0.303     0.283  0.8495 -0.1285  0.5117
 
              Baa    -0.0054    -0.727    -0.259    -0.242 -0.0566  0.2709  0.9609
    10 C(13)  Bbb    -0.0033    -0.438    -0.156    -0.146 -0.0231  0.9619 -0.2725
              Bcc     0.0087     1.164     0.416     0.388  0.9981  0.0376  0.0482
 
              Baa    -0.0035    -1.858    -0.663    -0.620 -0.2066  0.9669  0.1500
    11 H(1)   Bbb    -0.0033    -1.772    -0.632    -0.591 -0.5898 -0.2454  0.7693
              Bcc     0.0068     3.629     1.295     1.211  0.7807  0.0705  0.6210
 
              Baa    -0.0110    -1.478    -0.528    -0.493  0.0116  0.2450  0.9694
    12 C(13)  Bbb    -0.0036    -0.487    -0.174    -0.162 -0.4018  0.8889 -0.2199
              Bcc     0.0146     1.965     0.701     0.656  0.9157  0.3870 -0.1088
 
              Baa    -0.0097    -0.373    -0.133    -0.124  0.1025  0.2236  0.9693
    13 N(14)  Bbb    -0.0094    -0.361    -0.129    -0.120  0.3251  0.9133 -0.2451
              Bcc     0.0190     0.734     0.262     0.245  0.9401 -0.3403 -0.0209
 
              Baa    -0.0023    -1.212    -0.433    -0.404  0.1231  0.2025  0.9715
    14 H(1)   Bbb    -0.0022    -1.166    -0.416    -0.389 -0.0705  0.9783 -0.1950
              Bcc     0.0045     2.378     0.849     0.793  0.9899  0.0445 -0.1347
 
              Baa    -0.0058    -3.111    -1.110    -1.038 -0.4060 -0.3103  0.8596
    15 H(1)   Bbb    -0.0056    -3.001    -1.071    -1.001  0.3868  0.7938  0.4693
              Bcc     0.0115     6.112     2.181     2.039  0.8280 -0.5231  0.2022
 
              Baa    -0.0064    -3.432    -1.225    -1.145  0.3880  0.0342  0.9210
    16 H(1)   Bbb    -0.0062    -3.313    -1.182    -1.105  0.3889  0.8999 -0.1972
              Bcc     0.0126     6.746     2.407     2.250  0.8356 -0.4347 -0.3359
 
              Baa    -0.0995     7.203     2.570     2.403  0.9072 -0.4126  0.0815
    17 O(17)  Bbb    -0.0818     5.919     2.112     1.974  0.0228  0.2416  0.9701
              Bcc     0.1813   -13.122    -4.682    -4.377  0.4200  0.8783 -0.2286
 
              Baa    -0.0131     0.946     0.338     0.316  0.1433  0.3179  0.9372
    18 O(17)  Bbb    -0.0069     0.500     0.178     0.167 -0.4686  0.8559 -0.2187
              Bcc     0.0200    -1.446    -0.516    -0.482  0.8717  0.4078 -0.2716
 
              Baa    -0.0025    -1.327    -0.474    -0.443 -0.0739  0.3339  0.9397
    19 H(1)   Bbb    -0.0018    -0.977    -0.349    -0.326  0.8403 -0.4867  0.2390
              Bcc     0.0043     2.304     0.822     0.769  0.5371  0.8072 -0.2446
 
              Baa    -0.0015    -0.200    -0.071    -0.067  0.0881  0.2994  0.9500
    20 C(13)  Bbb    -0.0015    -0.196    -0.070    -0.065  0.2690  0.9111 -0.3121
              Bcc     0.0029     0.395     0.141     0.132  0.9591 -0.2831  0.0002
 
              Baa    -0.0009    -0.125    -0.045    -0.042  0.2024 -0.1941  0.9599
    21 C(13)  Bbb    -0.0009    -0.119    -0.043    -0.040  0.2465  0.9587  0.1419
              Bcc     0.0018     0.244     0.087     0.081  0.9478 -0.2078 -0.2419
 
              Baa    -0.0005    -0.072    -0.026    -0.024  0.1691 -0.0634  0.9836
    22 C(13)  Bbb    -0.0005    -0.070    -0.025    -0.023  0.0707  0.9961  0.0521
              Bcc     0.0011     0.141     0.050     0.047  0.9831 -0.0607 -0.1730
 
              Baa    -0.0004    -0.224    -0.080    -0.075  0.0623  0.1255  0.9901
    23 H(1)   Bbb    -0.0004    -0.219    -0.078    -0.073  0.1059  0.9856 -0.1316
              Bcc     0.0008     0.443     0.158     0.148  0.9924 -0.1131 -0.0481
 
              Baa    -0.0004    -0.205    -0.073    -0.068  0.2657 -0.1938  0.9444
    24 H(1)   Bbb    -0.0004    -0.200    -0.071    -0.067  0.1066  0.9795  0.1711
              Bcc     0.0008     0.405     0.145     0.135  0.9581 -0.0552 -0.2809
 
              Baa    -0.0006    -0.315    -0.112    -0.105  0.1402  0.0175  0.9900
    25 H(1)   Bbb    -0.0006    -0.303    -0.108    -0.101 -0.0957  0.9954 -0.0041
              Bcc     0.0012     0.617     0.220     0.206  0.9855  0.0942 -0.1413
 
              Baa    -0.0013    -0.169    -0.060    -0.057  0.4058 -0.4330  0.8049
    26 C(13)  Bbb    -0.0011    -0.153    -0.055    -0.051  0.2910  0.8961  0.3353
              Bcc     0.0024     0.323     0.115     0.108  0.8664 -0.0981 -0.4896
 
              Baa    -0.0007    -0.362    -0.129    -0.121  0.2051 -0.2162  0.9546
    27 H(1)   Bbb    -0.0007    -0.354    -0.126    -0.118  0.3903  0.9125  0.1228
              Bcc     0.0013     0.715     0.255     0.239  0.8976 -0.3473 -0.2715
 
              Baa    -0.0007    -0.398    -0.142    -0.133  0.4691 -0.4845  0.7384
    28 H(1)   Bbb    -0.0007    -0.375    -0.134    -0.125  0.3259  0.8720  0.3652
              Bcc     0.0014     0.773     0.276     0.258  0.8208 -0.0694 -0.5669
 
              Baa    -0.0017    -0.924    -0.330    -0.308  0.3448 -0.6198  0.7050
    29 H(1)   Bbb    -0.0016    -0.869    -0.310    -0.290  0.5278  0.7491  0.4004
              Bcc     0.0034     1.793     0.640     0.598  0.7762 -0.2340 -0.5854
 
              Baa    -0.0017    -0.895    -0.319    -0.299  0.4795 -0.3772  0.7923
    30 H(1)   Bbb    -0.0015    -0.779    -0.278    -0.260  0.1111  0.9218  0.3715
              Bcc     0.0031     1.674     0.597     0.558  0.8705  0.0901 -0.4839
 
              Baa    -0.0009    -0.490    -0.175    -0.163  0.0222  0.3993  0.9165
    31 H(1)   Bbb    -0.0009    -0.477    -0.170    -0.159  0.3549  0.8539 -0.3806
              Bcc     0.0018     0.967     0.345     0.323  0.9346 -0.3338  0.1228
 
              Baa    -4.2640  -603.703  -215.416  -201.374  0.8110 -0.5825  0.0553
    32 Cu(63) Bbb     1.7465   247.277    88.235    82.483  0.0418  0.1520  0.9875
              Bcc     2.5175   356.426   127.182   118.891  0.5836  0.7985 -0.1477
 
              Baa    -0.2067   -10.817    -3.860    -3.608 -0.0162  0.1992  0.9798
    33 Cl(35) Bbb    -0.2048   -10.718    -3.825    -3.575  0.7955 -0.5911  0.1334
              Bcc     0.4115    21.536     7.685     7.184  0.6058  0.7816 -0.1489
 
              Baa    -0.0771     5.579     1.991     1.861  0.0393  0.9966 -0.0728
    34 O(17)  Bbb    -0.0743     5.377     1.919     1.794  0.9992 -0.0401 -0.0095
              Bcc     0.1514   -10.956    -3.909    -3.655  0.0124  0.0724  0.9973
 
              Baa    -0.0819     5.924     2.114     1.976 -0.1118  0.9698 -0.2168
    35 O(17)  Bbb    -0.0790     5.717     2.040     1.907  0.9896  0.0888 -0.1129
              Bcc     0.1609   -11.641    -4.154    -3.883  0.0902  0.2272  0.9697
 
              Baa    -0.0123    -6.583    -2.349    -2.196  0.8247 -0.5478  0.1409
    36 H(1)   Bbb    -0.0062    -3.284    -1.172    -1.096  0.4939  0.8188  0.2927
              Bcc     0.0185     9.867     3.521     3.291 -0.2757 -0.1719  0.9458
 
              Baa    -0.0115    -6.158    -2.197    -2.054  0.9789  0.2036 -0.0186
    37 H(1)   Bbb    -0.0059    -3.131    -1.117    -1.044 -0.1641  0.7280 -0.6657
              Bcc     0.0174     9.289     3.314     3.098 -0.1220  0.6547  0.7460
 
              Baa    -0.0118    -6.296    -2.247    -2.100  0.7714 -0.6346 -0.0468
    38 H(1)   Bbb    -0.0060    -3.223    -1.150    -1.075  0.5097  0.6603 -0.5515
              Bcc     0.0178     9.520     3.397     3.175  0.3809  0.4016  0.8328
 
              Baa    -0.0112    -5.999    -2.141    -2.001  0.9921  0.0174 -0.1246
    39 H(1)   Bbb    -0.0057    -3.039    -1.084    -1.014  0.0344  0.9153  0.4014
              Bcc     0.0169     9.038     3.225     3.015  0.1211 -0.4025  0.9074
 
              Baa    -0.0021    -0.079    -0.028    -0.026 -0.1364 -0.1176  0.9837
    40 N(14)  Bbb    -0.0020    -0.076    -0.027    -0.025 -0.0300  0.9930  0.1145
              Bcc     0.0040     0.155     0.055     0.052  0.9902  0.0138  0.1389
 
              Baa    -0.0028    -0.372    -0.133    -0.124 -0.2368 -0.3677  0.8993
    41 C(13)  Bbb    -0.0024    -0.319    -0.114    -0.107  0.5084  0.7419  0.4372
              Bcc     0.0052     0.691     0.247     0.231  0.8279 -0.5607 -0.0113
 
              Baa    -0.0015     0.106     0.038     0.035 -0.0136 -0.1309  0.9913
    42 O(17)  Bbb    -0.0012     0.085     0.030     0.028  0.6892  0.7171  0.1041
              Bcc     0.0026    -0.192    -0.068    -0.064  0.7245 -0.6846 -0.0805
 
              Baa    -0.0071     0.513     0.183     0.171  0.4587  0.6572  0.5980
    43 O(17)  Bbb    -0.0065     0.473     0.169     0.158 -0.4103 -0.4403  0.7986
              Bcc     0.0136    -0.986    -0.352    -0.329  0.7882 -0.6117  0.0676
 
              Baa    -0.0042    -2.244    -0.801    -0.749 -0.0920  0.2830  0.9547
    44 H(1)   Bbb    -0.0034    -1.835    -0.655    -0.612 -0.0915  0.9523 -0.2911
              Bcc     0.0076     4.079     1.455     1.361  0.9916  0.1141  0.0617
 
              Baa    -0.0013    -0.684    -0.244    -0.228 -0.1773  0.4192  0.8904
    45 H(1)   Bbb    -0.0012    -0.627    -0.224    -0.209 -0.0211  0.9029 -0.4293
              Bcc     0.0025     1.310     0.468     0.437  0.9839  0.0949  0.1513
 
              Baa    -0.0022    -1.174    -0.419    -0.392 -0.2933  0.5760  0.7630
    46 H(1)   Bbb    -0.0020    -1.090    -0.389    -0.364  0.2607  0.8161 -0.5158
              Bcc     0.0042     2.264     0.808     0.755  0.9198 -0.0476  0.3895
 
              Baa    -0.0015    -0.776    -0.277    -0.259  0.7443  0.4441  0.4988
    47 H(1)   Bbb    -0.0014    -0.757    -0.270    -0.253 -0.3396 -0.3914  0.8553
              Bcc     0.0029     1.533     0.547     0.511 -0.5750  0.8060  0.1405
 

 ---------------------------------------------------------------------------------

 No NMR shielding tensors so no spin-rotation constants.
 Leave Link  601 at Fri Apr  2 15:31:33 2021, MaxMem=  4294967296 cpu:        49.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     233
 Leave Link  701 at Fri Apr  2 15:32:03 2021, MaxMem=  4294967296 cpu:       455.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Fri Apr  2 15:32:03 2021, MaxMem=  4294967296 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Fri Apr  2 15:45:11 2021, MaxMem=  4294967296 cpu:     12589.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l716.exe)
 Dipole        =-2.90998724D+00 1.70979924D+00-2.36331743D+00
 Polarizability= 2.48483477D+02 7.41751843D+00 2.30653926D+02
                 8.14954369D-01-2.22477301D+00 2.08217609D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000001128    0.000006449   -0.000007413
      2        6           0.000004078    0.000006180   -0.000001137
      3        1           0.000001248    0.000000209   -0.000011700
      4        1           0.000001407    0.000006037   -0.000005416
      5        1           0.000001279    0.000008430   -0.000006581
      6        6           0.000001072    0.000003728    0.000002402
      7        1          -0.000000131    0.000004795   -0.000002463
      8        1           0.000001719    0.000006168    0.000009536
      9        1           0.000001994    0.000010009    0.000001697
     10        6           0.000003886    0.000005106   -0.000002949
     11        1           0.000007360    0.000007940    0.000002185
     12        6          -0.000021382   -0.000006536   -0.000031537
     13        7           0.000001725    0.000001997    0.000002264
     14        1           0.000004308   -0.000005807   -0.000004628
     15        1          -0.000001629   -0.000002771   -0.000006218
     16        1          -0.000009142   -0.000018050    0.000027436
     17        8           0.000014293    0.000008404    0.000004680
     18        8           0.000004866   -0.000000350   -0.000009811
     19        1          -0.000002864   -0.000006510   -0.000011581
     20        6          -0.000029595   -0.000000533    0.000009306
     21        6           0.000014006   -0.000003266    0.000005159
     22        6           0.000010668    0.000001794   -0.000011293
     23        1           0.000002142   -0.000001566    0.000007587
     24        1           0.000000723    0.000001985    0.000006250
     25        1          -0.000007524   -0.000018229    0.000023137
     26        6          -0.000015696    0.000008853    0.000012570
     27        1          -0.000003060    0.000003920    0.000003371
     28        1           0.000002650    0.000013559    0.000005294
     29        1          -0.000004594    0.000001797    0.000001229
     30        1          -0.000008776   -0.000028128    0.000007692
     31        1          -0.000004149   -0.000014961   -0.000001922
     32       29          -0.000011379    0.000006450   -0.000008162
     33       17           0.000001496   -0.000012091    0.000025125
     34        8           0.000015691    0.000014070    0.000003431
     35        8          -0.000032095   -0.000020994    0.000009370
     36        1          -0.000019197    0.000016359    0.000003171
     37        1           0.000055635    0.000018057   -0.000022149
     38        1           0.000006669   -0.000021296    0.000009604
     39        1          -0.000021919   -0.000018297    0.000001194
     40        7          -0.000016820    0.000007784   -0.000017545
     41        6           0.000003695   -0.000012038    0.000006154
     42        8          -0.000001322   -0.000003304   -0.000013757
     43        8          -0.000023004   -0.000028219   -0.000002463
     44        1           0.000038884    0.000073409   -0.000023190
     45        1           0.000008929    0.000001658    0.000000204
     46        1           0.000021827   -0.000018831    0.000013142
     47        1           0.000003156   -0.000003367   -0.000001274
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000073409 RMS     0.000014258
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 GSVD:  received Info=                   1 from GESDD.
 Leave Link  716 at Fri Apr  2 15:45:12 2021, MaxMem=  4294967296 cpu:         1.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.000144845 RMS     0.000022705
 Search for a local minimum.
 Step number   1 out of a maximum of  246
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .22705D-04 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Second derivative matrix not updated -- analytic derivatives used.
 ITU=  0
     Eigenvalues ---    0.00054   0.00126   0.00180   0.00225   0.00264
     Eigenvalues ---    0.00275   0.00298   0.00323   0.00360   0.00399
     Eigenvalues ---    0.00422   0.00452   0.00582   0.00589   0.00687
     Eigenvalues ---    0.00921   0.01346   0.01558   0.01884   0.01958
     Eigenvalues ---    0.02063   0.02569   0.02846   0.03191   0.03476
     Eigenvalues ---    0.03655   0.03741   0.03902   0.03962   0.04322
     Eigenvalues ---    0.04375   0.04380   0.04524   0.04616   0.04667
     Eigenvalues ---    0.04711   0.04722   0.04751   0.04773   0.04866
     Eigenvalues ---    0.04887   0.04964   0.04982   0.05040   0.05079
     Eigenvalues ---    0.05160   0.05463   0.05658   0.05827   0.05849
     Eigenvalues ---    0.05940   0.05966   0.06592   0.07060   0.07700
     Eigenvalues ---    0.08889   0.09355   0.09697   0.09902   0.10621
     Eigenvalues ---    0.12020   0.12707   0.12734   0.12848   0.13108
     Eigenvalues ---    0.13234   0.13529   0.14072   0.14434   0.14495
     Eigenvalues ---    0.15026   0.15368   0.15684   0.15769   0.15850
     Eigenvalues ---    0.15882   0.16022   0.16192   0.18146   0.18310
     Eigenvalues ---    0.19000   0.19653   0.19778   0.19939   0.20902
     Eigenvalues ---    0.21767   0.22482   0.22673   0.23939   0.26074
     Eigenvalues ---    0.26886   0.28406   0.30199   0.30570   0.30733
     Eigenvalues ---    0.31676   0.32182   0.32656   0.33793   0.34351
     Eigenvalues ---    0.35027   0.35048   0.35169   0.35230   0.35293
     Eigenvalues ---    0.35295   0.35347   0.35396   0.35529   0.35749
     Eigenvalues ---    0.35753   0.36160   0.36206   0.36314   0.36472
     Eigenvalues ---    0.36695   0.37646   0.39235   0.41382   0.45947
     Eigenvalues ---    0.46524   0.47663   0.48491   0.49334   0.50500
     Eigenvalues ---    0.55115   0.55168   0.56460   0.56663   0.56775
     Eigenvalues ---    0.56934   0.75515   0.82375   0.93918   1.39575
 RFO step:  Lambda=-4.11506344D-06 EMin= 5.41080307D-04
 Linear search not attempted -- first point.
 Iteration  1 RMS(Cart)=  0.00844839 RMS(Int)=  0.00001509
 Iteration  2 RMS(Cart)=  0.00002807 RMS(Int)=  0.00000172
 Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000172
 ITry= 1 IFail=0 DXMaxC= 3.59D-02 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.88054   0.00000   0.00000  -0.00003  -0.00003   2.88051
    R2        2.04908   0.00000   0.00000  -0.00001  -0.00001   2.04907
    R3        2.05246   0.00000   0.00000  -0.00001  -0.00001   2.05245
    R4        2.04996   0.00000   0.00000   0.00000   0.00000   2.04996
    R5        2.88523   0.00000   0.00000   0.00001   0.00001   2.88524
    R6        2.92810   0.00001   0.00000   0.00008   0.00008   2.92817
    R7        2.05492   0.00000   0.00000   0.00006   0.00006   2.05498
    R8        2.05372   0.00000   0.00000   0.00000   0.00000   2.05371
    R9        2.05070   0.00000   0.00000   0.00000   0.00000   2.05070
   R10        2.04994   0.00000   0.00000   0.00000   0.00000   2.04994
   R11        2.85447   0.00002   0.00000   0.00005   0.00005   2.85452
   R12        2.76521   0.00001   0.00000   0.00001   0.00001   2.76522
   R13        2.05256   0.00001   0.00000   0.00001   0.00001   2.05258
   R14        2.30277   0.00000   0.00000   0.00005   0.00005   2.30282
   R15        2.45167   0.00000   0.00000  -0.00005  -0.00005   2.45162
   R16        1.90021  -0.00001   0.00000  -0.00002  -0.00002   1.90019
   R17        1.90365  -0.00002   0.00000  -0.00007  -0.00007   1.90358
   R18        3.83806   0.00000   0.00000  -0.00099  -0.00099   3.83707
   R19        1.81662   0.00000   0.00000   0.00001   0.00001   1.81662
   R20        2.90660   0.00004   0.00000  -0.00002  -0.00002   2.90659
   R21        2.04796   0.00000   0.00000   0.00002   0.00002   2.04798
   R22        2.81572  -0.00004   0.00000   0.00000   0.00000   2.81572
   R23        2.85637  -0.00003   0.00000   0.00004   0.00004   2.85640
   R24        2.88186   0.00000   0.00000   0.00000   0.00000   2.88186
   R25        2.88075   0.00000   0.00000   0.00003   0.00003   2.88079
   R26        2.05116   0.00000   0.00000   0.00000   0.00000   2.05116
   R27        2.05143   0.00000   0.00000  -0.00001  -0.00001   2.05142
   R28        2.04858   0.00000   0.00000   0.00001   0.00001   2.04859
   R29        2.05498   0.00001   0.00000  -0.00001  -0.00001   2.05497
   R30        2.04897   0.00000   0.00000   0.00000   0.00000   2.04897
   R31        2.05161  -0.00001   0.00000   0.00001   0.00001   2.05162
   R32        2.05301   0.00003   0.00000  -0.00004  -0.00004   2.05297
   R33        4.31368   0.00001   0.00000  -0.00035  -0.00035   4.31333
   R34        3.85520  -0.00001   0.00000   0.00128   0.00128   3.85647
   R35        3.84867  -0.00001   0.00000   0.00031   0.00031   3.84898
   R36        4.23698   0.00001   0.00000  -0.00208  -0.00208   4.23490
   R37        1.80557   0.00000   0.00000   0.00003   0.00003   1.80560
   R38        1.80564  -0.00001   0.00000  -0.00001  -0.00001   1.80563
   R39        1.80647   0.00001   0.00000  -0.00005  -0.00005   1.80642
   R40        1.80650  -0.00001   0.00000   0.00003   0.00003   1.80653
   R41        1.94382  -0.00001   0.00000   0.00007   0.00007   1.94389
   R42        1.91567  -0.00001   0.00000  -0.00003  -0.00003   1.91564
   R43        1.91595   0.00000   0.00000   0.00001   0.00001   1.91595
   R44        2.47438   0.00000   0.00000  -0.00005  -0.00005   2.47432
   R45        2.26483  -0.00001   0.00000   0.00005   0.00005   2.26488
   R46        1.81479   0.00000   0.00000   0.00001   0.00001   1.81480
    A1        1.96586  -0.00001   0.00000  -0.00007  -0.00007   1.96579
    A2        1.94579   0.00001   0.00000   0.00009   0.00009   1.94588
    A3        1.90173   0.00000   0.00000  -0.00005  -0.00005   1.90168
    A4        1.88848   0.00000   0.00000   0.00003   0.00003   1.88851
    A5        1.87563   0.00000   0.00000   0.00000   0.00000   1.87564
    A6        1.88336   0.00000   0.00000  -0.00001  -0.00001   1.88335
    A7        1.91735   0.00000   0.00000   0.00008   0.00008   1.91743
    A8        1.98841  -0.00001   0.00000   0.00017   0.00017   1.98857
    A9        1.88868   0.00000   0.00000  -0.00014  -0.00014   1.88854
   A10        1.91038   0.00001   0.00000  -0.00006  -0.00006   1.91032
   A11        1.90116   0.00000   0.00000  -0.00003  -0.00003   1.90113
   A12        1.85523   0.00000   0.00000  -0.00003  -0.00003   1.85520
   A13        1.92945   0.00000   0.00000  -0.00005  -0.00005   1.92940
   A14        1.97681   0.00000   0.00000  -0.00001  -0.00001   1.97679
   A15        1.91371   0.00000   0.00000   0.00003   0.00003   1.91374
   A16        1.88304   0.00000   0.00000   0.00000   0.00000   1.88304
   A17        1.88576   0.00000   0.00000   0.00003   0.00003   1.88579
   A18        1.87206   0.00000   0.00000   0.00002   0.00002   1.87208
   A19        1.95721  -0.00001   0.00000  -0.00022  -0.00022   1.95699
   A20        1.92908   0.00000   0.00000  -0.00025  -0.00025   1.92883
   A21        1.89580   0.00000   0.00000   0.00014   0.00014   1.89594
   A22        1.86312   0.00001   0.00000   0.00014   0.00014   1.86326
   A23        1.86315   0.00000   0.00000   0.00019   0.00019   1.86334
   A24        1.95517   0.00001   0.00000   0.00001   0.00001   1.95518
   A25        2.14939   0.00001   0.00000   0.00005   0.00005   2.14944
   A26        2.00751  -0.00001   0.00000  -0.00004  -0.00004   2.00747
   A27        2.12626   0.00000   0.00000   0.00000   0.00000   2.12626
   A28        1.93670   0.00001   0.00000   0.00008   0.00008   1.93678
   A29        1.93751   0.00003   0.00000   0.00025   0.00025   1.93776
   A30        1.85975  -0.00002   0.00000  -0.00016  -0.00016   1.85959
   A31        2.06630  -0.00002   0.00000  -0.00033  -0.00033   2.06597
   A32        1.93237   0.00000   0.00000   0.00002   0.00002   1.93239
   A33        1.89929  -0.00002   0.00000   0.00004   0.00004   1.89933
   A34        1.96971   0.00002   0.00000   0.00004   0.00004   1.96975
   A35        1.97274   0.00003   0.00000   0.00020   0.00020   1.97293
   A36        1.86027   0.00002   0.00000   0.00011   0.00011   1.86038
   A37        1.88188   0.00002   0.00000  -0.00008  -0.00008   1.88181
   A38        1.87479  -0.00006   0.00000  -0.00032  -0.00032   1.87447
   A39        1.94064   0.00000   0.00000  -0.00004  -0.00004   1.94060
   A40        1.97777   0.00005   0.00000   0.00018   0.00018   1.97795
   A41        1.81327  -0.00002   0.00000   0.00000   0.00000   1.81327
   A42        1.95301  -0.00004   0.00000  -0.00017  -0.00017   1.95284
   A43        1.88009   0.00001   0.00000   0.00002   0.00002   1.88011
   A44        1.89044   0.00000   0.00000   0.00002   0.00002   1.89046
   A45        1.94966   0.00000   0.00000  -0.00001  -0.00001   1.94965
   A46        1.90819  -0.00001   0.00000   0.00003   0.00003   1.90821
   A47        1.96199   0.00002   0.00000  -0.00003  -0.00003   1.96195
   A48        1.88423   0.00000   0.00000   0.00000   0.00000   1.88423
   A49        1.89518   0.00000   0.00000   0.00002   0.00002   1.89519
   A50        1.86097  -0.00001   0.00000   0.00000   0.00000   1.86097
   A51        1.90761   0.00000   0.00000  -0.00007  -0.00007   1.90754
   A52        1.95549   0.00000   0.00000   0.00019   0.00019   1.95568
   A53        1.95959   0.00000   0.00000  -0.00012  -0.00012   1.95948
   A54        1.87514   0.00000   0.00000   0.00002   0.00002   1.87516
   A55        1.87272   0.00000   0.00000   0.00012   0.00012   1.87284
   A56        1.88961   0.00001   0.00000  -0.00014  -0.00014   1.88947
   A57        1.50963  -0.00003   0.00000  -0.00056  -0.00056   1.50908
   A58        1.53451   0.00003   0.00000  -0.00047  -0.00046   1.53405
   A59        1.61383  -0.00005   0.00000   0.00068   0.00068   1.61450
   A60        1.60787   0.00007   0.00000   0.00064   0.00064   1.60850
   A61        1.61941   0.00008   0.00000  -0.00051  -0.00051   1.61891
   A62        2.04707  -0.00001   0.00000  -0.00104  -0.00104   2.04603
   A63        2.08983   0.00001   0.00000  -0.00053  -0.00053   2.08930
   A64        1.88173   0.00000   0.00000  -0.00037  -0.00038   1.88135
   A65        2.00841   0.00001   0.00000   0.00115   0.00115   2.00957
   A66        2.06813  -0.00002   0.00000  -0.00013  -0.00013   2.06801
   A67        1.87631   0.00001   0.00000   0.00043   0.00043   1.87675
   A68        1.98333  -0.00005   0.00000  -0.00077  -0.00077   1.98256
   A69        1.93457  -0.00003   0.00000   0.00012   0.00011   1.93468
   A70        1.93591   0.00007   0.00000   0.00013   0.00014   1.93605
   A71        1.88454   0.00005   0.00000   0.00022   0.00022   1.88476
   A72        1.85572  -0.00003   0.00000   0.00018   0.00018   1.85590
   A73        1.86408   0.00000   0.00000   0.00018   0.00018   1.86426
   A74        1.94700   0.00003   0.00000   0.00017   0.00017   1.94717
   A75        2.15933  -0.00005   0.00000  -0.00018  -0.00018   2.15916
   A76        2.17685   0.00002   0.00000   0.00001   0.00001   2.17686
   A77        1.92570   0.00000   0.00000   0.00003   0.00003   1.92572
   A78        3.14238   0.00009   0.00000   0.00017   0.00017   3.14255
   A79        3.22169   0.00001   0.00000   0.00131   0.00131   3.22301
   A80        3.08726   0.00003   0.00000  -0.00033  -0.00033   3.08693
   A81        3.04388   0.00003   0.00000   0.00239   0.00239   3.04627
   A82        3.32448   0.00000   0.00000   0.00138   0.00138   3.32586
   A83        2.88659   0.00000   0.00000   0.00769   0.00770   2.89429
    D1       -3.00293   0.00000   0.00000  -0.00021  -0.00021  -3.00314
    D2        1.12986   0.00000   0.00000  -0.00031  -0.00031   1.12956
    D3       -0.92930   0.00000   0.00000  -0.00028  -0.00028  -0.92959
    D4        1.15340   0.00000   0.00000  -0.00027  -0.00027   1.15314
    D5       -0.99699   0.00000   0.00000  -0.00037  -0.00037  -0.99735
    D6       -3.05616   0.00000   0.00000  -0.00034  -0.00034  -3.05650
    D7       -0.92336   0.00000   0.00000  -0.00028  -0.00028  -0.92364
    D8       -3.07375   0.00000   0.00000  -0.00038  -0.00038  -3.07413
    D9        1.15026   0.00000   0.00000  -0.00035  -0.00035   1.14991
   D10       -1.03886   0.00000   0.00000  -0.00040  -0.00040  -1.03926
   D11        3.12872   0.00000   0.00000  -0.00035  -0.00035   3.12837
   D12        1.03844   0.00000   0.00000  -0.00038  -0.00038   1.03806
   D13        1.15670   0.00000   0.00000  -0.00017  -0.00017   1.15653
   D14       -0.95890  -0.00001   0.00000  -0.00013  -0.00013  -0.95903
   D15       -3.04919   0.00000   0.00000  -0.00016  -0.00016  -3.04934
   D16       -3.10479   0.00000   0.00000  -0.00026  -0.00026  -3.10505
   D17        1.06279   0.00000   0.00000  -0.00021  -0.00021   1.06258
   D18       -1.02749   0.00000   0.00000  -0.00024  -0.00024  -1.02774
   D19       -0.78733   0.00000   0.00000   0.00016   0.00016  -0.78717
   D20       -2.86399   0.00000   0.00000   0.00029   0.00029  -2.86370
   D21        1.26759   0.00000   0.00000   0.00035   0.00035   1.26794
   D22       -2.94150   0.00000   0.00000  -0.00002  -0.00002  -2.94152
   D23        1.26502   0.00000   0.00000   0.00012   0.00012   1.26513
   D24       -0.88658   0.00000   0.00000   0.00017   0.00017  -0.88641
   D25        1.29095   0.00000   0.00000   0.00007   0.00007   1.29102
   D26       -0.78571   0.00000   0.00000   0.00020   0.00020  -0.78551
   D27       -2.93731   0.00000   0.00000   0.00026   0.00026  -2.93705
   D28       -1.70528  -0.00002   0.00000   0.00118   0.00118  -1.70410
   D29        1.44420  -0.00002   0.00000   0.00063   0.00063   1.44483
   D30        0.40979  -0.00002   0.00000   0.00084   0.00084   0.41063
   D31       -2.72391  -0.00002   0.00000   0.00028   0.00028  -2.72363
   D32        2.50363  -0.00001   0.00000   0.00102   0.00102   2.50466
   D33       -0.63007  -0.00001   0.00000   0.00047   0.00047  -0.62960
   D34       -0.46840   0.00000   0.00000   0.00152   0.00152  -0.46688
   D35       -2.53308   0.00000   0.00000   0.00151   0.00151  -2.53157
   D36       -2.60127   0.00001   0.00000   0.00185   0.00185  -2.59942
   D37        1.61723   0.00001   0.00000   0.00184   0.00184   1.61908
   D38        1.64839   0.00000   0.00000   0.00153   0.00153   1.64992
   D39       -0.41629   0.00000   0.00000   0.00152   0.00152  -0.41477
   D40       -0.14194  -0.00006   0.00000  -0.00302  -0.00302  -0.14496
   D41        2.99124  -0.00006   0.00000  -0.00243  -0.00243   2.98881
   D42       -3.11975   0.00000   0.00000   0.00035   0.00035  -3.11940
   D43        0.02962   0.00000   0.00000  -0.00019  -0.00019   0.02942
   D44       -1.72233   0.00000   0.00000   0.00311   0.00311  -1.71922
   D45        1.59355   0.00000   0.00000   0.00459   0.00459   1.59815
   D46       -3.02458   0.00001   0.00000   0.00959   0.00959  -3.01499
   D47        0.99472   0.00000   0.00000  -0.00121  -0.00121   0.99351
   D48       -3.07077  -0.00003   0.00000  -0.00133  -0.00133  -3.07210
   D49       -1.02299  -0.00001   0.00000  -0.00121  -0.00121  -1.02420
   D50       -1.06643  -0.00002   0.00000  -0.00140  -0.00140  -1.06783
   D51        1.15126  -0.00004   0.00000  -0.00152  -0.00152   1.14974
   D52       -3.08415  -0.00002   0.00000  -0.00140  -0.00140  -3.08555
   D53        3.08482   0.00002   0.00000  -0.00116  -0.00116   3.08367
   D54       -0.98067   0.00000   0.00000  -0.00127  -0.00127  -0.98194
   D55        1.06711   0.00002   0.00000  -0.00116  -0.00116   1.06595
   D56       -1.25759  -0.00003   0.00000   0.00141   0.00141  -1.25618
   D57        0.86838  -0.00003   0.00000   0.00123   0.00123   0.86962
   D58        2.93608  -0.00001   0.00000   0.00162   0.00162   2.93770
   D59        2.94173  -0.00002   0.00000   0.00127   0.00127   2.94300
   D60       -1.21548  -0.00002   0.00000   0.00109   0.00109  -1.21439
   D61        0.85221   0.00000   0.00000   0.00147   0.00147   0.85369
   D62        0.92847  -0.00003   0.00000   0.00145   0.00146   0.92993
   D63        3.05445  -0.00003   0.00000   0.00127   0.00127   3.05572
   D64       -1.16104  -0.00001   0.00000   0.00166   0.00166  -1.15939
   D65       -1.08144   0.00000   0.00000   0.00198   0.00198  -1.07946
   D66        2.06029  -0.00001   0.00000   0.00219   0.00219   2.06248
   D67        1.01863   0.00000   0.00000   0.00210   0.00210   1.02073
   D68       -2.12282   0.00000   0.00000   0.00231   0.00231  -2.12051
   D69        3.01749   0.00000   0.00000   0.00204   0.00204   3.01953
   D70       -0.12395   0.00000   0.00000   0.00224   0.00224  -0.12171
   D71       -0.87754   0.00001   0.00000  -0.00039  -0.00039  -0.87793
   D72       -2.96197   0.00002   0.00000  -0.00041  -0.00041  -2.96238
   D73        1.25809   0.00002   0.00000  -0.00040  -0.00040   1.25769
   D74       -3.10869  -0.00002   0.00000  -0.00047  -0.00047  -3.10916
   D75        1.09007  -0.00001   0.00000  -0.00048  -0.00048   1.08958
   D76       -0.97306  -0.00001   0.00000  -0.00048  -0.00048  -0.97353
   D77        1.09849   0.00000   0.00000  -0.00040  -0.00040   1.09808
   D78       -0.98594   0.00000   0.00000  -0.00042  -0.00042  -0.98636
   D79       -3.04907   0.00001   0.00000  -0.00041  -0.00041  -3.04948
   D80        3.10341   0.00000   0.00000  -0.00276  -0.00276   3.10065
   D81        1.02704   0.00000   0.00000  -0.00286  -0.00286   1.02418
   D82       -1.10386  -0.00001   0.00000  -0.00273  -0.00273  -1.10660
   D83       -0.96860   0.00000   0.00000  -0.00281  -0.00281  -0.97140
   D84       -3.04497   0.00000   0.00000  -0.00290  -0.00290  -3.04787
   D85        1.10732  -0.00001   0.00000  -0.00278  -0.00278   1.10454
   D86        1.10128  -0.00001   0.00000  -0.00287  -0.00287   1.09840
   D87       -0.97509  -0.00001   0.00000  -0.00297  -0.00297  -0.97806
   D88       -3.10599  -0.00002   0.00000  -0.00284  -0.00284  -3.10884
   D89       -1.29813  -0.00002   0.00000   0.00624   0.00625  -1.29188
   D90        1.66058  -0.00002   0.00000   0.00487   0.00487   1.66545
   D91       -2.98105  -0.00002   0.00000  -0.01152  -0.01151  -2.99256
   D92       -0.64713  -0.00002   0.00000  -0.01414  -0.01415  -0.66127
   D93        0.06446   0.00003   0.00000  -0.00911  -0.00910   0.05536
   D94        2.39838   0.00002   0.00000  -0.01173  -0.01174   2.38665
   D95       -0.98882  -0.00014   0.00000  -0.00946  -0.00945  -0.99827
   D96        3.02788  -0.00008   0.00000  -0.00561  -0.00562   3.02226
   D97        1.10042  -0.00007   0.00000  -0.00780  -0.00781   1.09260
   D98        0.09194  -0.00001   0.00000  -0.01372  -0.01372   0.07821
   D99       -2.10597  -0.00002   0.00000  -0.01471  -0.01471  -2.12068
   D100       2.35492  -0.00001   0.00000  -0.01598  -0.01598   2.33894
   D101       0.15701  -0.00002   0.00000  -0.01697  -0.01697   0.14004
   D102       3.06519   0.00000   0.00000  -0.00185  -0.00185   3.06334
   D103       0.81047  -0.00001   0.00000  -0.00364  -0.00364   0.80683
   D104       0.02131  -0.00002   0.00000  -0.00424  -0.00424   0.01707
   D105      -2.23341  -0.00004   0.00000  -0.00603  -0.00603  -2.23944
   D106       3.13260  -0.00001   0.00000   0.00027   0.00027   3.13288
   D107      -0.00914   0.00000   0.00000   0.00006   0.00006  -0.00907
         Item               Value     Threshold  Converged?
 Maximum Force            0.000145     0.000450     YES
 RMS     Force            0.000023     0.000300     YES
 Maximum Displacement     0.035904     0.001800     NO 
 RMS     Displacement     0.008458     0.001200     NO 
 Predicted change in Energy=-2.057505D-06
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Fri Apr  2 15:45:12 2021, MaxMem=  4294967296 cpu:         2.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        4.651887    1.289500    1.541009
      2          6           0        4.023300   -0.048319    1.168706
      3          1           0        3.947286    2.111743    1.484361
      4          1           0        5.498146    1.523185    0.901575
      5          1           0        5.010593    1.237960    2.563481
      6          6           0        5.005592   -1.181081    1.456941
      7          1           0        5.920571   -1.047013    0.886041
      8          1           0        4.607704   -2.163257    1.223188
      9          1           0        5.263765   -1.180759    2.510550
     10          6           0        3.554840   -0.134185   -0.305808
     11          1           0        3.134702   -0.187969    1.779797
     12          6           0        2.804857    1.103907   -0.737548
     13          7           0        2.644077   -1.264670   -0.489501
     14          1           0        4.430402   -0.208617   -0.944268
     15          1           0        2.824085   -1.985564    0.188003
     16          1           0        2.768658   -1.685520   -1.396185
     17          8           0        1.588432    1.175436   -0.751043
     18          8           0        3.552745    2.097731   -1.106431
     19          1           0        3.014712    2.856682   -1.348590
     20          6           0       -3.852299    0.649127   -0.393715
     21          6           0       -4.586231    0.432016    0.940433
     22          6           0       -5.885275   -0.340131    0.735616
     23          1           0       -6.491626    0.095960   -0.052174
     24          1           0       -6.463331   -0.319630    1.652476
     25          1           0       -5.712268   -1.387604    0.500239
     26          6           0       -3.710757   -0.203295    2.014613
     27          1           0       -4.845670    1.435878    1.261529
     28          1           0       -4.277646   -0.287948    2.935000
     29          1           0       -2.830033    0.394329    2.228743
     30          1           0       -3.385471   -1.203422    1.742269
     31          1           0       -4.515683    1.165341   -1.077779
     32         29           0        0.518589   -0.517153   -0.414205
     33         17           0       -0.862977   -2.300731   -0.067779
     34          8           0        0.327741   -0.649017   -2.441736
     35          8           0        0.511880   -0.029588    1.563356
     36          1           0       -0.001904   -0.609830    2.122932
     37          1           0        0.301424    0.869559    1.810592
     38          1           0       -0.267554   -1.314203   -2.782467
     39          1           0        0.204624    0.145247   -2.958421
     40          7           0       -3.467236   -0.628315   -1.057053
     41          6           0       -2.597800    1.480067   -0.250412
     42          8           0       -2.865449    2.683533    0.190550
     43          8           0       -1.499620    1.077121   -0.511364
     44          1           0       -2.695560   -1.119984   -0.587026
     45          1           0       -4.257417   -1.261342   -1.107089
     46          1           0       -3.162279   -0.464002   -2.009918
     47          1           0       -2.056521    3.192936    0.282276
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.524300   0.000000
     3  H    1.084323   2.184327   0.000000
     4  H    1.086112   2.171671   1.758183   0.000000
     5  H    1.084793   2.138845   1.748891   1.755276   0.000000
     6  C    2.497188   1.526803   3.458823   2.804300   2.660116
     7  H    2.738218   2.162621   3.772212   2.604727   2.977074
     8  H    3.467636   2.194871   4.333589   3.806071   3.677905
     9  H    2.723341   2.149819   3.691443   3.155163   2.432509
    10  C    2.577038   1.549522   2.898777   2.825082   3.497830
    11  H    2.131146   1.087446   2.456878   3.047161   2.483224
    12  C    2.939011   2.538904   2.694022   3.180617   3.972409
    13  N    3.831195   2.476169   4.122456   4.225273   4.602635
    14  H    2.910328   2.157797   3.393480   2.747062   3.838425
    15  H    3.987171   2.480486   4.441852   4.468905   4.562326
    16  H    4.585238   3.291386   4.909778   4.798499   5.408509
    17  O    3.827698   3.333406   3.381995   4.258866   4.764574
    18  O    2.978303   3.162784   2.620698   2.854256   4.041384
    19  H    3.672354   3.974049   3.074124   3.606785   4.680609
    20  C    8.744965   8.059320   8.154749   9.480114   9.361762
    21  C    9.297246   8.625941   8.714255  10.143314   9.766415
    22  C   10.692807   9.922327  10.161277  11.536107  11.160260
    23  H   11.319922  10.586549  10.742215  12.112028  11.851027
    24  H   11.231642  10.501288  10.692089  12.125871  11.614945
    25  H   10.754804   9.849965  10.320897  11.589096  11.230775
    26  C    8.508029   7.781723   8.017867   9.435226   8.856660
    27  H    9.502795   8.992779   8.821707  10.350445   9.943850
    28  H    9.174318   8.490166   8.689785  10.147962   9.420074
    29  H    7.566600   6.948942   7.031050   8.508482   7.892983
    30  H    8.417499   7.520181   8.051469   9.330584   8.782290
    31  H    9.535082   8.912569   8.892810  10.213846  10.198724
    32  Cu   4.916402   3.874069   4.719280   5.539877   5.667904
    33  Cl   6.774340   5.520685   6.709523   7.485043   7.344705
    34  O    6.190181   5.201278   6.011417   6.529110   7.109289
    35  O    4.345129   3.533577   4.048895   5.264210   4.779680
    36  H    5.060026   4.174698   4.838474   6.024286   5.360367
    37  H    4.378990   3.886757   3.865457   5.315963   4.783182
    38  H    7.047880   5.968723   6.907083   7.407174   7.934200
    39  H    6.429022   5.626093   6.132938   6.694748   7.401537
    40  N    8.737740   7.835721   8.303122   9.425669   9.405574
    41  C    7.470172   6.941818   6.800485   8.177608   8.115680
    42  O    7.763853   7.474936   6.958035   8.473588   8.351797
    43  O    6.488326   5.881487   5.892549   7.152908   7.201625
    44  H    8.019920   7.026673   7.672164   8.737224   8.652767
    45  H    9.638201   8.673001   9.241778  10.342114  10.276945
    46  H    8.760425   7.868227   8.330087   9.350330   9.518849
    47  H    7.085917   6.946634   6.217691   7.761739   7.679188
                    6          7          8          9         10
     6  C    0.000000
     7  H    1.086779   0.000000
     8  H    1.085184   1.755930   0.000000
     9  H    1.084779   1.757360   1.747290   0.000000
    10  C    2.511565   2.801865   2.750179   3.456533   0.000000
    11  H    2.142600   3.049233   2.526126   2.460191   2.128181
    12  C    3.857485   4.119487   4.215341   4.670768   1.510544
    13  N    3.061433   3.560183   2.756192   3.983731   1.463293
    14  H    2.653740   2.504704   2.924025   3.684471   1.086177
    15  H    2.648843   3.310040   2.069898   3.463232   2.050721
    16  H    3.660418   3.943451   3.235960   4.662931   2.052717
    17  O    4.701633   5.136804   4.915330   5.449562   2.404184
    18  O    4.408203   4.412024   4.969515   5.172876   2.371171
    19  H    5.304540   5.355038   5.861012   6.020975   3.213163
    20  C    9.232379  10.001183   9.060658   9.740938   7.448960
    21  C    9.740222  10.610532   9.557397  10.103897   8.255346
    22  C   10.947077  11.827946  10.661338  11.320696   9.499618
    23  H   11.665945  12.499971  11.398497  12.099041  10.052301
    24  H   11.502892  12.428899  11.231699  11.789937  10.209456
    25  H   10.762456  11.644218  10.374301  11.160531   9.386163
    26  C    8.788732   9.733860   8.582809   9.041208   7.627452
    27  H   10.194804  11.055211  10.115410  10.517011   8.688509
    28  H    9.442502  10.429672   9.241024   9.592487   8.477872
    29  H    8.029609   8.969582   7.929207   8.250448   6.889839
    30  H    8.395943   9.346658   8.067315   8.683321   7.314766
    31  H   10.128434  10.847419   9.980491  10.677916   8.210849
    32  Cu   4.906647   5.581470   4.702295   5.613489   3.062226
    33  Cl   6.165914   6.964059   5.622619   6.740853   4.926224
    34  O    6.112697   6.520142   5.834610   7.012291   3.904025
    35  O    4.640119   5.545074   4.630770   4.980239   3.572718
    36  H    5.083787   6.066032   4.946833   5.310695   4.333064
    37  H    5.143869   6.008566   5.299723   5.414663   4.008910
    38  H    6.767301   7.198766   6.366656   7.656979   4.704995
    39  H    6.656114   6.990953   6.496318   7.567222   4.282333
    40  N    8.855198   9.595929   8.529959   9.447930   7.079412
    41  C    8.234582   8.957696   8.207594   8.746835   6.361121
    42  O    8.859587   9.570519   8.966925   9.295122   7.028941
    43  O    7.161807   7.843719   7.127982   7.744247   5.201642
    44  H    7.968016   8.741451   7.596246   8.541050   6.333907
    45  H    9.611661  10.373522   9.210538  10.185614   7.933719
    46  H    8.902103   9.551160   8.585632   9.588879   6.937756
    47  H    8.389595   9.054044   8.601513   8.813683   6.550034
                   11         12         13         14         15
    11  H    0.000000
    12  C    2.848643   0.000000
    13  N    2.559240   2.386950   0.000000
    14  H    3.016587   2.099487   2.124386   0.000000
    15  H    2.421082   3.225189   1.005536   2.649497   0.000000
    16  H    3.530370   2.866360   1.007329   2.268671   1.613304
    17  O    3.264197   1.218601   2.671499   3.166975   3.521445
    18  O    3.705334   1.297343   3.537233   2.473018   4.345090
    19  H    4.367048   1.868056   4.226221   3.400546   5.083779
    20  C    7.364990   6.681524   6.773086   8.345176   7.200979
    21  C    7.791131   7.608892   7.563122   9.233752   7.830941
    22  C    9.081490   8.931620   8.666345  10.452392   8.880331
    23  H    9.803210   9.376048   9.246818  10.962631   9.548450
    24  H    9.599780   9.676671   9.403512  11.199501   9.548618
    25  H    9.019162   8.959976   8.415653  10.312632   8.562966
    26  C    6.849503   7.192801   6.912382   8.662187   7.015494
    27  H    8.160381   7.914358   8.152017   9.675506   8.466632
    28  H    7.502493   8.098562   7.784051   9.533368   7.801441
    29  H    6.009883   6.407368   6.333010   7.946412   6.465104
    30  H    6.598880   7.056445   6.429619   8.324361   6.448727
    31  H    8.278018   7.328699   7.583745   9.051962   8.087187
    32  Cu   3.430168   2.821242   2.254362   3.959601   2.798964
    33  Cl   4.884541   5.049075   3.681128   5.758910   3.709337
    34  O    5.090476   3.480388   3.091224   4.389555   3.864405
    35  O    2.636499   3.440452   3.207166   4.655646   3.326218
    36  H    3.183396   4.358572   3.775558   5.405000   3.690909
    37  H    3.024365   3.579820   3.915786   5.079387   4.141056
    38  H    5.801552   4.412330   3.706446   5.164502   4.339660
    39  H    5.580959   3.551410   3.746246   4.694596   4.615400
    40  N    7.199112   6.514739   6.170512   7.909586   6.555380
    41  C    6.306004   5.437601   5.921826   7.261454   6.449779
    42  O    6.839083   5.958939   6.812170   7.929804   7.360114
    43  O    5.322294   4.310498   4.759694   6.083230   5.344491
    44  H    6.361011   5.934891   5.342487   7.192881   5.640601
    45  H    8.008100   7.456988   6.929073   8.752882   7.235291
    46  H    7.354598   6.299522   6.055288   7.671352   6.556109
    47  H    6.373531   5.388606   6.523919   7.426651   7.116606
                   16         17         18         19         20
    16  H    0.000000
    17  O    3.161363   0.000000
    18  O    3.874499   2.198967   0.000000
    19  H    4.549112   2.284278   0.961315   0.000000
    20  C    7.091727   5.477795   7.578990   7.276052   0.000000
    21  C    8.002383   6.445171   8.556120   8.300179   1.538099
    22  C    9.013612   7.769388   9.920309   9.683661   2.527254
    23  H    9.525381   8.181749  10.296015   9.983624   2.718215
    24  H    9.817821   8.534812  10.666629  10.436889   3.455847
    25  H    8.695475   7.838055  10.028431   9.878883   2.899468
    26  C    7.470834   6.134424   8.233717   8.118284   2.558653
    27  H    8.647806   6.746550   8.750923   8.403393   2.084610
    28  H    8.388252   7.080909   9.129055   9.023100   3.484161
    29  H    6.986502   5.386287   7.400326   7.281589   2.826170
    30  H    6.924999   6.051056   8.194605   8.185365   2.865710
    31  H    7.828819   6.112861   8.122173   7.722747   1.083743
    32  Cu   2.718855   2.030488   4.064837   4.299590   4.523858
    33  Cl   3.915600   4.308131   6.318534   6.578439   4.212355
    34  O    2.850542   2.788622   4.441657   4.550243   4.832422
    35  O    4.073578   2.822675   4.571664   4.803557   4.830823
    36  H    4.606225   3.738460   5.513185   5.759180   4.769070
    37  H    4.785299   2.883041   4.537457   4.614219   4.707544
    38  H    3.358308   3.710750   5.389348   5.497778   4.734046
    39  H    3.516612   2.801558   4.295576   4.223746   4.825996
    40  N    6.333961   5.376517   7.530863   7.365178   1.490016
    41  C    6.335031   4.227052   6.240472   5.882292   1.511543
    42  O    7.304076   4.795624   6.574081   6.080726   2.335390
    43  O    5.160745   3.098899   5.188655   4.924122   2.394184
    44  H    5.552679   4.862966   7.047324   7.000076   2.122538
    45  H    7.044802   6.343391   8.501882   8.360641   2.079162
    46  H    6.086443   5.180905   7.243639   7.044113   2.080215
    47  H    7.063917   4.292288   5.881483   5.337621   3.186338
                   21         22         23         24         25
    21  C    0.000000
    22  C    1.525017   0.000000
    23  H    2.174565   1.085564   0.000000
    24  H    2.143707   1.084067   1.754808   0.000000
    25  H    2.184662   1.087444   1.764517   1.741354   0.000000
    26  C    1.524446   2.526477   3.477699   2.778729   2.775241
    27  H    1.085426   2.124046   2.496071   2.418983   3.050018
    28  H    2.142865   2.724791   3.737955   2.534381   3.032400
    29  H    2.178392   3.478988   4.324218   3.747355   3.803983
    30  H    2.181610   2.829778   3.815313   3.203494   2.643964
    31  H    2.148470   2.725918   2.469776   3.667801   3.231020
    32  Cu   5.366112   6.508679   7.046282   7.284050   6.357474
    33  Cl   4.727263   5.450951   6.117683   6.184496   4.967099
    34  O    6.062576   6.985166   7.264211   7.936607   6.758879
    35  O    5.156729   6.457955   7.188519   6.981808   6.458673
    36  H    4.847660   6.050739   6.880823   6.485027   5.987180
    37  H    4.983753   6.394855   7.086175   6.870304   6.555632
    38  H    5.963241   6.699591   6.941335   7.684110   6.358181
    39  H    6.183494   7.139214   7.299895   8.120228   7.022932
    40  N    2.523173   3.023842   3.268224   4.051348   2.835815
    41  C    2.543694   3.884953   4.137261   4.669285   4.299643
    42  O    2.931338   4.308014   4.461346   4.909274   4.977393
    43  O    3.471462   4.774676   5.108195   5.592097   4.984438
    44  H    2.883830   3.540033   4.021779   4.455563   3.217810
    45  H    2.677299   2.625664   2.819007   3.656238   2.171644
    46  H    3.396331   3.868851   3.902674   4.932638   3.695453
    47  H    3.802011   5.229478   5.419712   5.799616   5.864584
                   26         27         28         29         30
    26  C    0.000000
    27  H    2.131209   0.000000
    28  H    1.084270   2.468751   0.000000
    29  H    1.085671   2.466397   1.749252   0.000000
    30  H    1.086387   3.054374   1.748336   1.760107   0.000000
    31  H    3.476199   2.377907   4.274472   3.790641   3.852413
    32  Cu   4.887232   5.949596   5.854364   4.362252   4.512541
    33  Cl   4.104320   5.620600   4.972719   4.050515   3.292922
    34  O    6.030521   6.695158   7.088671   5.733540   5.621495
    35  O    4.250233   5.562557   4.988759   3.433778   4.074217
    36  H    3.732640   5.328133   4.364061   3.002973   3.456267
    37  H    4.158154   5.207183   4.855100   3.194796   4.230262
    38  H    6.008473   6.698955   7.058574   5.881973   5.496082
    39  H    6.338987   6.706652   7.416928   6.014803   6.066645
    40  N    3.110478   3.396586   4.087677   3.499754   2.858957
    41  C    3.033599   2.709398   4.011809   2.716426   3.433995
    42  O    3.517887   2.573890   4.284391   3.065280   4.217425
    43  O    3.592931   3.803670   4.632307   3.121600   3.719701
    44  H    2.939298   3.817403   3.949678   3.199966   2.430752
    45  H    3.341156   3.637498   4.157691   3.988289   2.980350
    46  H    4.070092   4.140739   5.072204   4.337438   3.830857
    47  H    4.155945   3.438828   4.907840   3.495605   4.819300
                   31         32         33         34         35
    31  H    0.000000
    32  Cu   5.349300   0.000000
    33  Cl   5.135758   2.282518   0.000000
    34  O    5.348928   2.040758   3.127562   0.000000
    35  O    5.803434   2.036790   3.115915   4.056891   0.000000
    36  H    5.811195   2.591634   2.898242   4.576724   0.955919
    37  H    5.624472   2.630561   3.864563   4.515425   0.955973
    38  H    5.205833   2.619537   2.949118   0.955482   4.598253
    39  H    5.182538   2.647713   3.934259   0.955497   4.535575
    40  N    2.077708   4.038863   3.249277   4.039756   4.801915
    41  C    2.112312   3.705078   4.163820   4.230094   3.903708
    42  O    2.576206   4.697003   5.377687   5.313312   4.544445
    43  O    3.070056   2.573775   3.465828   3.169407   3.094415
    44  H    2.962498   3.274756   2.241013   3.578003   4.012578
    45  H    2.440564   4.883046   3.699016   4.814551   5.603097
    46  H    2.314162   4.012221   3.525942   3.521497   5.143584
    47  H    3.465309   4.569578   5.632714   5.278784   4.315382
                   36         37         38         39         40
    36  H    0.000000
    37  H    1.542128   0.000000
    38  H    4.962827   5.117494   0.000000
    39  H    5.141298   4.824674   1.543990   0.000000
    40  N    4.703315   4.966871   3.699387   4.206680   0.000000
    41  C    4.091346   3.609149   4.432753   4.119301   2.419062
    42  O    4.772865   3.993009   5.618700   5.077821   3.589846
    43  O    3.468209   2.945899   3.520558   3.124248   2.660414
    44  H    3.854856   4.323051   3.279160   3.954161   1.028663
    45  H    5.382091   5.816927   4.327666   5.031474   1.013713
    46  H    5.204776   5.326530   3.114339   3.550617   1.013879
    47  H    4.697925   3.646057   5.736493   4.990321   4.287876
                   41         42         43         44         45
    41  C    0.000000
    42  O    1.309356   0.000000
    43  O    1.198525   2.222326   0.000000
    44  H    2.623573   3.885902   2.502652   0.000000
    45  H    3.317160   4.379895   3.664525   1.652225   0.000000
    46  H    2.682145   3.851902   2.717565   1.634858   1.627937
    47  H    1.873676   0.960349   2.327375   4.445823   5.158961
                   46         47
    46  H    0.000000
    47  H    4.455340   0.000000
 Stoichiometry    C10H27ClCuN2O6(2+,2)
 Framework group  C1[X(C10H27ClCuN2O6)]
 Deg. of freedom   135
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 1.23D-02
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        4.652284    1.272948    1.550844
      2          6           0        4.023408   -0.061413    1.166803
      3          1           0        3.947901    2.095834    1.501271
      4          1           0        5.498692    1.511984    0.913587
      5          1           0        5.010835    1.212403    2.572877
      6          6           0        5.005372   -1.196896    1.445284
      7          1           0        5.920465   -1.058089    0.875700
      8          1           0        4.607266   -2.176895    1.202920
      9          1           0        5.263398   -1.205828    2.498891
     10          6           0        3.555132   -0.134297   -0.308468
     11          1           0        3.134690   -0.206159    1.776531
     12          6           0        2.805525    1.107704   -0.729498
     13          7           0        2.644107   -1.262904   -0.502137
     14          1           0        4.430764   -0.203383   -0.947433
     15          1           0        2.823837   -1.989725    0.169080
     16          1           0        2.768707   -1.675864   -1.412439
     17          8           0        1.589120    1.179660   -0.742536
     18          8           0        3.553718    2.104516   -1.089599
     19          1           0        3.015912    2.865688   -1.325204
     20          6           0       -3.851794    0.651648   -0.390558
     21          6           0       -4.585968    0.423099    0.941546
     22          6           0       -5.885180   -0.346900    0.729825
     23          1           0       -6.491310    0.096199   -0.054216
     24          1           0       -6.463358   -0.334247    1.646750
     25          1           0       -5.712408   -1.392325    0.485347
     26          6           0       -3.710806   -0.221779    2.010265
     27          1           0       -4.845195    1.424190    1.271348
     28          1           0       -4.277844   -0.314309    2.929801
     29          1           0       -2.829959    0.373730    2.229719
     30          1           0       -3.385736   -1.219576    1.729255
     31          1           0       -4.514951    1.173978   -1.070185
     32         29           0        0.518799   -0.515528   -0.420617
     33         17           0       -0.863270   -2.301705   -0.089947
     34          8           0        0.328200   -0.629658   -2.449248
     35          8           0        0.511939   -0.045225    1.561120
     36          1           0       -0.002071   -0.630193    2.115544
     37          1           0        0.301677    0.851786    1.816157
     38          1           0       -0.267217   -1.291695   -2.795847
     39          1           0        0.205358    0.169113   -2.959003
     40          7           0       -3.466965   -0.620059   -1.064957
     41          6           0       -2.597104    1.480986   -0.239842
     42          8           0       -2.864508    2.680629    0.211561
     43          8           0       -1.498990    1.080050   -0.504147
     44          1           0       -2.695479   -1.116006   -0.599130
     45          1           0       -4.257300   -1.252424   -1.120620
     46          1           0       -3.161833   -0.447522   -2.016311
     47          1           0       -2.055463    3.189006    0.307837
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.4922493      0.1369294      0.1305083
 Leave Link  202 at Fri Apr  2 15:45:12 2021, MaxMem=  4294967296 cpu:         0.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l301.exe)
 Standard basis: 6-311++G(d,p) (5D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   699 symmetry adapted cartesian basis functions of A   symmetry.
 There are   673 symmetry adapted basis functions of A   symmetry.
   673 basis functions,  1038 primitive gaussians,   699 cartesian basis functions
    97 alpha electrons       96 beta electrons
       nuclear repulsion energy      2592.4250760961 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   47 NActive=   47 NUniq=   47 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   47.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      47
 GePol: Total number of spheres                      =      47
 GePol: Number of exposed spheres                    =      47 (100.00%)
 GePol: Number of points                             =    3219
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.86D-11
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     218
 GePol: Fraction of low-weight points (<1% of avg)   =       6.77%
 GePol: Cavity surface area                          =    418.773 Ang**2
 GePol: Cavity volume                                =    460.661 Ang**3
 Leave Link  301 at Fri Apr  2 15:45:12 2021, MaxMem=  4294967296 cpu:         1.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   673 RedAO= T EigKep=  2.64D-06  NBF=   673
 NBsUse=   673 1.00D-06 EigRej= -1.00D+00 NBFU=   673
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   678   678   678   679   682 MxSgAt=    47 MxSgA2=    47.
 Leave Link  302 at Fri Apr  2 15:45:15 2021, MaxMem=  4294967296 cpu:        39.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Fri Apr  2 15:45:15 2021, MaxMem=  4294967296 cpu:         3.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-14500.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999991   -0.004120   -0.000010    0.000165 Ang=  -0.47 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7522 S= 0.5011
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 3.37D+05 ExpMxC= 1.14D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -3059.11840436842    
 Leave Link  401 at Fri Apr  2 15:45:23 2021, MaxMem=  4294967296 cpu:       120.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=     1500776 IEndB=     1500776 NGot=  4294967296 MDV=  4293972461
 LenX=  4293972461 LenY=  4293483161
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 790000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    31085883.
 Iteration    1 A*A^-1 deviation from unit magnitude is 8.44D-15 for   3210.
 Iteration    1 A*A^-1 deviation from orthogonality  is 2.78D-15 for   2936    852.
 Iteration    1 A^-1*A deviation from unit magnitude is 8.44D-15 for   3210.
 Iteration    1 A^-1*A deviation from orthogonality  is 5.59D-11 for   3186   2894.
 E= -3058.39251335042    
 DIIS: error= 2.17D-04 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -3058.39251335042     IErMin= 1 ErrMin= 2.17D-04
 ErrMax= 2.17D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.85D-04 BMatP= 5.85D-04
 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.17D-03
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.471 Goal=   None    Shift=    0.000
 Gap=     0.469 Goal=   None    Shift=    0.000
 RMSDP=2.20D-04 MaxDP=3.90D-02              OVMax= 1.76D-03

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  2.10D-04    CP:  9.98D-01
 E= -3058.39271889523     Delta-E=       -0.000205544811 Rises=F Damp=F
 DIIS: error= 4.59D-05 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -3058.39271889523     IErMin= 2 ErrMin= 4.59D-05
 ErrMax= 4.59D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.76D-05 BMatP= 5.85D-04
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.107D+00 0.111D+01
 Coeff:     -0.107D+00 0.111D+01
 Gap=     0.352 Goal=   None    Shift=    0.000
 Gap=     0.309 Goal=   None    Shift=    0.000
 RMSDP=2.98D-05 MaxDP=8.19D-03 DE=-2.06D-04 OVMax= 5.71D-04

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  2.28D-05    CP:  9.98D-01  1.09D+00
 E= -3058.39272509866     Delta-E=       -0.000006203425 Rises=F Damp=F
 DIIS: error= 4.74D-05 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -3058.39272509866     IErMin= 2 ErrMin= 4.59D-05
 ErrMax= 4.74D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.04D-05 BMatP= 1.76D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.679D-01 0.534D+00 0.534D+00
 Coeff:     -0.679D-01 0.534D+00 0.534D+00
 Gap=     0.351 Goal=   None    Shift=    0.000
 Gap=     0.309 Goal=   None    Shift=    0.000
 RMSDP=1.25D-05 MaxDP=4.26D-03 DE=-6.20D-06 OVMax= 2.89D-04

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  9.45D-06    CP:  9.98D-01  1.09D+00  1.03D+00
 E= -3058.39272685687     Delta-E=       -0.000001758219 Rises=F Damp=F
 DIIS: error= 1.67D-05 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -3058.39272685687     IErMin= 4 ErrMin= 1.67D-05
 ErrMax= 1.67D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.36D-07 BMatP= 1.04D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.219D-02-0.273D-01 0.164D+00 0.865D+00
 Coeff:     -0.219D-02-0.273D-01 0.164D+00 0.865D+00
 Gap=     0.351 Goal=   None    Shift=    0.000
 Gap=     0.309 Goal=   None    Shift=    0.000
 RMSDP=2.92D-06 MaxDP=6.18D-04 DE=-1.76D-06 OVMax= 1.34D-04

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  2.07D-06    CP:  9.98D-01  1.09D+00  1.08D+00  9.49D-01
 E= -3058.39272705801     Delta-E=       -0.000000201136 Rises=F Damp=F
 DIIS: error= 1.32D-05 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -3058.39272705801     IErMin= 5 ErrMin= 1.32D-05
 ErrMax= 1.32D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.45D-07 BMatP= 6.36D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.354D-02-0.507D-01 0.417D-01 0.415D+00 0.590D+00
 Coeff:      0.354D-02-0.507D-01 0.417D-01 0.415D+00 0.590D+00
 Gap=     0.351 Goal=   None    Shift=    0.000
 Gap=     0.309 Goal=   None    Shift=    0.000
 RMSDP=1.28D-06 MaxDP=2.86D-04 DE=-2.01D-07 OVMax= 8.16D-05

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  9.77D-07    CP:  9.98D-01  1.09D+00  1.07D+00  8.82D-01  1.09D+00
 E= -3058.39272711911     Delta-E=       -0.000000061097 Rises=F Damp=F
 DIIS: error= 1.33D-05 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -3058.39272711911     IErMin= 5 ErrMin= 1.32D-05
 ErrMax= 1.33D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.12D-08 BMatP= 1.45D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.122D-02-0.791D-02-0.200D-01-0.576D-01 0.126D+00 0.959D+00
 Coeff:      0.122D-02-0.791D-02-0.200D-01-0.576D-01 0.126D+00 0.959D+00
 Gap=     0.351 Goal=   None    Shift=    0.000
 Gap=     0.309 Goal=   None    Shift=    0.000
 RMSDP=5.32D-07 MaxDP=7.00D-05 DE=-6.11D-08 OVMax= 1.31D-04

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  4.41D-07    CP:  9.98D-01  1.09D+00  1.08D+00  8.96D-01  1.15D+00
                    CP:  1.21D+00
 E= -3058.39272717945     Delta-E=       -0.000000060345 Rises=F Damp=F
 DIIS: error= 1.21D-05 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -3058.39272717945     IErMin= 7 ErrMin= 1.21D-05
 ErrMax= 1.21D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.21D-08 BMatP= 4.12D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.926D-03 0.172D-01-0.233D-01-0.181D+00-0.185D+00 0.353D+00
 Coeff-Com:  0.102D+01
 Coeff:     -0.926D-03 0.172D-01-0.233D-01-0.181D+00-0.185D+00 0.353D+00
 Coeff:      0.102D+01
 Gap=     0.351 Goal=   None    Shift=    0.000
 Gap=     0.309 Goal=   None    Shift=    0.000
 RMSDP=4.91D-07 MaxDP=7.84D-05 DE=-6.03D-08 OVMax= 1.63D-04

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  3.02D-07    CP:  9.98D-01  1.09D+00  1.07D+00  8.88D-01  1.24D+00
                    CP:  1.42D+00  1.50D+00
 E= -3058.39272724543     Delta-E=       -0.000000065978 Rises=F Damp=F
 DIIS: error= 1.07D-05 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -3058.39272724543     IErMin= 8 ErrMin= 1.07D-05
 ErrMax= 1.07D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.53D-08 BMatP= 3.21D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.185D-02 0.194D-01 0.708D-02-0.469D-01-0.251D+00-0.808D+00
 Coeff-Com:  0.595D+00 0.149D+01
 Coeff:     -0.185D-02 0.194D-01 0.708D-02-0.469D-01-0.251D+00-0.808D+00
 Coeff:      0.595D+00 0.149D+01
 Gap=     0.351 Goal=   None    Shift=    0.000
 Gap=     0.309 Goal=   None    Shift=    0.000
 RMSDP=8.07D-07 MaxDP=1.06D-04 DE=-6.60D-08 OVMax= 3.22D-04

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  3.06D-07    CP:  9.98D-01  1.09D+00  1.06D+00  8.78D-01  1.35D+00
                    CP:  1.65D+00  2.39D+00  2.62D+00
 E= -3058.39272735266     Delta-E=       -0.000000107225 Rises=F Damp=F
 DIIS: error= 8.02D-06 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -3058.39272735266     IErMin= 9 ErrMin= 8.02D-06
 ErrMax= 8.02D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.60D-08 BMatP= 2.53D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.808D-04-0.111D-01 0.340D-01 0.208D+00 0.937D-01-0.953D+00
 Coeff-Com: -0.102D+01 0.958D+00 0.169D+01
 Coeff:      0.808D-04-0.111D-01 0.340D-01 0.208D+00 0.937D-01-0.953D+00
 Coeff:     -0.102D+01 0.958D+00 0.169D+01
 Gap=     0.351 Goal=   None    Shift=    0.000
 Gap=     0.309 Goal=   None    Shift=    0.000
 RMSDP=1.28D-06 MaxDP=1.82D-04 DE=-1.07D-07 OVMax= 5.51D-04

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  8.86D-07    CP:  9.98D-01  1.09D+00  1.07D+00  9.00D-01  1.36D+00
                    CP:  1.77D+00  3.00D+00  3.00D+00  2.75D+00
 E= -3058.39272746837     Delta-E=       -0.000000115718 Rises=F Damp=F
 DIIS: error= 3.36D-06 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -3058.39272746837     IErMin=10 ErrMin= 3.36D-06
 ErrMax= 3.36D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.70D-09 BMatP= 1.60D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.119D-02-0.175D-01 0.102D-01 0.118D+00 0.181D+00 0.590D-01
 Coeff-Com: -0.775D+00-0.440D+00 0.696D+00 0.117D+01
 Coeff:      0.119D-02-0.175D-01 0.102D-01 0.118D+00 0.181D+00 0.590D-01
 Coeff:     -0.775D+00-0.440D+00 0.696D+00 0.117D+01
 Gap=     0.351 Goal=   None    Shift=    0.000
 Gap=     0.309 Goal=   None    Shift=    0.000
 RMSDP=8.78D-07 MaxDP=1.25D-04 DE=-1.16D-07 OVMax= 3.66D-04

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  3.78D-07    CP:  9.98D-01  1.09D+00  1.07D+00  9.11D-01  1.35D+00
                    CP:  1.80D+00  3.00D+00  3.00D+00  3.00D+00  1.82D+00
 E= -3058.39272749927     Delta-E=       -0.000000030902 Rises=F Damp=F
 DIIS: error= 1.22D-06 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -3058.39272749927     IErMin=11 ErrMin= 1.22D-06
 ErrMax= 1.22D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.99D-10 BMatP= 4.70D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.335D-03-0.348D-02-0.148D-02 0.565D-02 0.353D-01 0.139D+00
 Coeff-Com: -0.796D-01-0.225D+00-0.536D-01 0.309D+00 0.874D+00
 Coeff:      0.335D-03-0.348D-02-0.148D-02 0.565D-02 0.353D-01 0.139D+00
 Coeff:     -0.796D-01-0.225D+00-0.536D-01 0.309D+00 0.874D+00
 Gap=     0.351 Goal=   None    Shift=    0.000
 Gap=     0.309 Goal=   None    Shift=    0.000
 RMSDP=1.69D-07 MaxDP=2.63D-05 DE=-3.09D-08 OVMax= 5.93D-05

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  8.26D-08    CP:  9.98D-01  1.09D+00  1.07D+00  9.09D-01  1.37D+00
                    CP:  1.82D+00  3.00D+00  3.00D+00  3.00D+00  1.95D+00
                    CP:  1.21D+00
 E= -3058.39272750126     Delta-E=       -0.000000001985 Rises=F Damp=F
 DIIS: error= 1.11D-06 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -3058.39272750126     IErMin=12 ErrMin= 1.11D-06
 ErrMax= 1.11D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.75D-10 BMatP= 8.99D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.131D-03 0.256D-02-0.296D-02-0.243D-01-0.276D-01 0.485D-01
 Coeff-Com:  0.144D+00 0.808D-02-0.194D+00-0.133D+00 0.402D+00 0.777D+00
 Coeff:     -0.131D-03 0.256D-02-0.296D-02-0.243D-01-0.276D-01 0.485D-01
 Coeff:      0.144D+00 0.808D-02-0.194D+00-0.133D+00 0.402D+00 0.777D+00
 Gap=     0.351 Goal=   None    Shift=    0.000
 Gap=     0.309 Goal=   None    Shift=    0.000
 RMSDP=6.48D-08 MaxDP=9.11D-06 DE=-1.98D-09 OVMax= 1.69D-05

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  4.01D-08    CP:  9.98D-01  1.09D+00  1.07D+00  9.09D-01  1.37D+00
                    CP:  1.82D+00  3.00D+00  3.00D+00  3.00D+00  1.99D+00
                    CP:  1.28D+00  1.32D+00
 E= -3058.39272750225     Delta-E=       -0.000000000987 Rises=F Damp=F
 DIIS: error= 1.04D-06 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -3058.39272750225     IErMin=13 ErrMin= 1.04D-06
 ErrMax= 1.04D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.12D-10 BMatP= 5.75D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.119D-03 0.146D-02-0.798D-04-0.532D-02-0.161D-01-0.318D-01
 Coeff-Com:  0.453D-01 0.712D-01-0.170D-01-0.115D+00-0.200D+00 0.149D+00
 Coeff-Com:  0.112D+01
 Coeff:     -0.119D-03 0.146D-02-0.798D-04-0.532D-02-0.161D-01-0.318D-01
 Coeff:      0.453D-01 0.712D-01-0.170D-01-0.115D+00-0.200D+00 0.149D+00
 Coeff:      0.112D+01
 Gap=     0.351 Goal=   None    Shift=    0.000
 Gap=     0.309 Goal=   None    Shift=    0.000
 RMSDP=6.13D-08 MaxDP=7.38D-06 DE=-9.87D-10 OVMax= 1.41D-05

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  3.43D-08    CP:  9.98D-01  1.09D+00  1.07D+00  9.08D-01  1.37D+00
                    CP:  1.84D+00  3.00D+00  3.00D+00  3.00D+00  2.00D+00
                    CP:  1.32D+00  1.65D+00  1.74D+00
 E= -3058.39272750323     Delta-E=       -0.000000000980 Rises=F Damp=F
 DIIS: error= 9.67D-07 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -3058.39272750323     IErMin=14 ErrMin= 9.67D-07
 ErrMax= 9.67D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.47D-10 BMatP= 4.12D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.175D-03-0.382D-02 0.487D-02 0.391D-01 0.398D-01-0.852D-01
 Coeff-Com: -0.238D+00 0.129D-01 0.322D+00 0.195D+00-0.788D+00-0.129D+01
 Coeff-Com:  0.412D+00 0.238D+01
 Coeff:      0.175D-03-0.382D-02 0.487D-02 0.391D-01 0.398D-01-0.852D-01
 Coeff:     -0.238D+00 0.129D-01 0.322D+00 0.195D+00-0.788D+00-0.129D+01
 Coeff:      0.412D+00 0.238D+01
 Gap=     0.351 Goal=   None    Shift=    0.000
 Gap=     0.309 Goal=   None    Shift=    0.000
 RMSDP=1.76D-07 MaxDP=2.21D-05 DE=-9.80D-10 OVMax= 4.75D-05

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  8.13D-08    CP:  9.98D-01  1.09D+00  1.07D+00  9.09D-01  1.36D+00
                    CP:  1.86D+00  3.00D+00  3.00D+00  3.00D+00  2.06D+00
                    CP:  1.38D+00  2.36D+00  3.00D+00  3.00D+00
 E= -3058.39272750570     Delta-E=       -0.000000002469 Rises=F Damp=F
 DIIS: error= 7.19D-07 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -3058.39272750570     IErMin=15 ErrMin= 7.19D-07
 ErrMax= 7.19D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.97D-10 BMatP= 3.47D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.221D-03-0.330D-02 0.190D-02 0.205D-01 0.348D-01 0.192D-01
 Coeff-Com: -0.148D+00-0.862D-01 0.123D+00 0.231D+00-0.562D-02-0.644D+00
 Coeff-Com: -0.137D+01 0.852D+00 0.198D+01
 Coeff:      0.221D-03-0.330D-02 0.190D-02 0.205D-01 0.348D-01 0.192D-01
 Coeff:     -0.148D+00-0.862D-01 0.123D+00 0.231D+00-0.562D-02-0.644D+00
 Coeff:     -0.137D+01 0.852D+00 0.198D+01
 Gap=     0.351 Goal=   None    Shift=    0.000
 Gap=     0.309 Goal=   None    Shift=    0.000
 RMSDP=2.75D-07 MaxDP=3.50D-05 DE=-2.47D-09 OVMax= 7.60D-05

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  1.26D-07    CP:  9.98D-01  1.09D+00  1.07D+00  9.07D-01  1.36D+00
                    CP:  1.90D+00  3.00D+00  3.00D+00  3.00D+00  2.15D+00
                    CP:  1.47D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
 E= -3058.39272750821     Delta-E=       -0.000000002510 Rises=F Damp=F
 DIIS: error= 3.19D-07 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -3058.39272750821     IErMin=16 ErrMin= 3.19D-07
 ErrMax= 3.19D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.33D-11 BMatP= 1.97D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.111D-04 0.675D-03-0.144D-02-0.105D-01-0.648D-02 0.423D-01
 Coeff-Com:  0.574D-01-0.337D-01-0.983D-01-0.139D-01 0.331D+00 0.352D+00
 Coeff-Com: -0.567D+00-0.748D+00 0.577D+00 0.112D+01
 Coeff:     -0.111D-04 0.675D-03-0.144D-02-0.105D-01-0.648D-02 0.423D-01
 Coeff:      0.574D-01-0.337D-01-0.983D-01-0.139D-01 0.331D+00 0.352D+00
 Coeff:     -0.567D+00-0.748D+00 0.577D+00 0.112D+01
 Gap=     0.351 Goal=   None    Shift=    0.000
 Gap=     0.309 Goal=   None    Shift=    0.000
 RMSDP=1.33D-07 MaxDP=1.72D-05 DE=-2.51D-09 OVMax= 3.23D-05

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  7.85D-08    CP:  9.98D-01  1.09D+00  1.07D+00  9.11D-01  1.36D+00
                    CP:  1.90D+00  3.00D+00  3.00D+00  3.00D+00  2.19D+00
                    CP:  1.51D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.69D+00
 E= -3058.39272750853     Delta-E=       -0.000000000321 Rises=F Damp=F
 DIIS: error= 3.03D-07 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -3058.39272750853     IErMin=17 ErrMin= 3.03D-07
 ErrMax= 3.03D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.23D-11 BMatP= 5.33D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.423D-04 0.824D-03-0.887D-03-0.743D-02-0.854D-02 0.123D-01
 Coeff-Com:  0.470D-01 0.232D-02-0.575D-01-0.449D-01 0.123D+00 0.244D+00
 Coeff-Com:  0.219D-01-0.421D+00-0.125D+00 0.416D+00 0.798D+00
 Coeff:     -0.423D-04 0.824D-03-0.887D-03-0.743D-02-0.854D-02 0.123D-01
 Coeff:      0.470D-01 0.232D-02-0.575D-01-0.449D-01 0.123D+00 0.244D+00
 Coeff:      0.219D-01-0.421D+00-0.125D+00 0.416D+00 0.798D+00
 Gap=     0.351 Goal=   None    Shift=    0.000
 Gap=     0.309 Goal=   None    Shift=    0.000
 RMSDP=2.87D-08 MaxDP=4.34D-06 DE=-3.21D-10 OVMax= 6.84D-06

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  1.04D-08    CP:  9.98D-01  1.09D+00  1.07D+00  9.11D-01  1.36D+00
                    CP:  1.91D+00  3.00D+00  3.00D+00  3.00D+00  2.20D+00
                    CP:  1.52D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.82D+00  1.20D+00
 E= -3058.39272750882     Delta-E=       -0.000000000297 Rises=F Damp=F
 DIIS: error= 3.01D-07 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -3058.39272750882     IErMin=18 ErrMin= 3.01D-07
 ErrMax= 3.01D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.52D-11 BMatP= 2.23D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.191D-04-0.566D-03 0.884D-03 0.702D-02 0.544D-02-0.225D-01
 Coeff-Com: -0.409D-01 0.157D-01 0.609D-01 0.201D-01-0.187D+00-0.228D+00
 Coeff-Com:  0.237D+00 0.470D+00-0.217D+00-0.625D+00-0.278D+00 0.178D+01
 Coeff:      0.191D-04-0.566D-03 0.884D-03 0.702D-02 0.544D-02-0.225D-01
 Coeff:     -0.409D-01 0.157D-01 0.609D-01 0.201D-01-0.187D+00-0.228D+00
 Coeff:      0.237D+00 0.470D+00-0.217D+00-0.625D+00-0.278D+00 0.178D+01
 Gap=     0.351 Goal=   None    Shift=    0.000
 Gap=     0.309 Goal=   None    Shift=    0.000
 RMSDP=2.17D-08 MaxDP=2.35D-06 DE=-2.97D-10 OVMax= 5.97D-06

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  1.16D-08    CP:  9.98D-01  1.09D+00  1.07D+00  9.11D-01  1.36D+00
                    CP:  1.91D+00  3.00D+00  3.00D+00  3.00D+00  2.21D+00
                    CP:  1.53D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.90D+00  1.34D+00  1.75D+00
 E= -3058.39272750877     Delta-E=        0.000000000055 Rises=F Damp=F
 DIIS: error= 2.60D-07 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=18 EnMin= -3058.39272750882     IErMin=19 ErrMin= 2.60D-07
 ErrMax= 2.60D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.11D-11 BMatP= 1.52D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.419D-04-0.807D-03 0.895D-03 0.733D-02 0.816D-02-0.108D-01
 Coeff-Com: -0.461D-01-0.193D-02 0.532D-01 0.448D-01-0.114D+00-0.234D+00
 Coeff-Com: -0.279D-01 0.396D+00 0.130D+00-0.381D+00-0.785D+00-0.974D-01
 Coeff-Com:  0.206D+01
 Coeff:      0.419D-04-0.807D-03 0.895D-03 0.733D-02 0.816D-02-0.108D-01
 Coeff:     -0.461D-01-0.193D-02 0.532D-01 0.448D-01-0.114D+00-0.234D+00
 Coeff:     -0.279D-01 0.396D+00 0.130D+00-0.381D+00-0.785D+00-0.974D-01
 Coeff:      0.206D+01
 Gap=     0.351 Goal=   None    Shift=    0.000
 Gap=     0.309 Goal=   None    Shift=    0.000
 RMSDP=3.07D-08 MaxDP=3.65D-06 DE= 5.46D-11 OVMax= 8.97D-06

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  1.00D-08    CP:  9.98D-01  1.09D+00  1.07D+00  9.12D-01  1.36D+00
                    CP:  1.91D+00  3.00D+00  3.00D+00  3.00D+00  2.21D+00
                    CP:  1.53D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.00D+00  1.50D+00  2.75D+00  2.51D+00
 E= -3058.39272750873     Delta-E=        0.000000000044 Rises=F Damp=F
 DIIS: error= 1.80D-07 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=18 EnMin= -3058.39272750882     IErMin=20 ErrMin= 1.80D-07
 ErrMax= 1.80D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.23D-12 BMatP= 1.11D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.179D-05 0.211D-03-0.524D-03-0.410D-02-0.197D-02 0.211D-01
 Coeff-Com:  0.219D-01-0.186D-01-0.439D-01 0.216D-02 0.160D+00 0.142D+00
 Coeff-Com: -0.308D+00-0.339D+00 0.339D+00 0.545D+00-0.119D+00-0.225D+01
 Coeff-Com:  0.117D+01 0.168D+01
 Coeff:      0.179D-05 0.211D-03-0.524D-03-0.410D-02-0.197D-02 0.211D-01
 Coeff:      0.219D-01-0.186D-01-0.439D-01 0.216D-02 0.160D+00 0.142D+00
 Coeff:     -0.308D+00-0.339D+00 0.339D+00 0.545D+00-0.119D+00-0.225D+01
 Coeff:      0.117D+01 0.168D+01
 Gap=     0.351 Goal=   None    Shift=    0.000
 Gap=     0.309 Goal=   None    Shift=    0.000
 RMSDP=4.44D-08 MaxDP=5.35D-06 DE= 4.37D-11 OVMax= 1.30D-05

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -3058.39272750889     Delta-E=       -0.000000000166 Rises=F Damp=F
 DIIS: error= 5.60D-08 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -3058.39272750889     IErMin=20 ErrMin= 5.60D-08
 ErrMax= 5.60D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.86D-13 BMatP= 6.23D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.130D-03-0.290D-03-0.180D-02-0.162D-02 0.487D-02 0.106D-01
 Coeff-Com: -0.150D-02-0.153D-01-0.839D-02 0.388D-01 0.686D-01-0.230D-01
 Coeff-Com: -0.116D+00-0.125D-01 0.143D+00 0.211D+00-0.126D+00-0.539D+00
 Coeff-Com:  0.127D+00 0.124D+01
 Coeff:      0.130D-03-0.290D-03-0.180D-02-0.162D-02 0.487D-02 0.106D-01
 Coeff:     -0.150D-02-0.153D-01-0.839D-02 0.388D-01 0.686D-01-0.230D-01
 Coeff:     -0.116D+00-0.125D-01 0.143D+00 0.211D+00-0.126D+00-0.539D+00
 Coeff:      0.127D+00 0.124D+01
 Gap=     0.351 Goal=   None    Shift=    0.000
 Gap=     0.309 Goal=   None    Shift=    0.000
 RMSDP=1.75D-08 MaxDP=1.95D-06 DE=-1.66D-10 OVMax= 4.73D-06

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  1.72D-08    CP:  1.00D+00
 E= -3058.39272750908     Delta-E=       -0.000000000188 Rises=F Damp=F
 DIIS: error= 1.04D-08 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -3058.39272750908     IErMin=20 ErrMin= 1.04D-08
 ErrMax= 1.04D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.56D-13 BMatP= 9.86D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.148D-04 0.222D-03-0.106D-03-0.240D-02-0.993D-03 0.292D-02
 Coeff-Com:  0.361D-02-0.248D-02-0.185D-01-0.887D-02 0.495D-01 0.317D-01
 Coeff-Com: -0.614D-01-0.659D-01 0.629D-01 0.368D+00-0.296D+00-0.279D+00
 Coeff-Com:  0.178D+00 0.104D+01
 Coeff:      0.148D-04 0.222D-03-0.106D-03-0.240D-02-0.993D-03 0.292D-02
 Coeff:      0.361D-02-0.248D-02-0.185D-01-0.887D-02 0.495D-01 0.317D-01
 Coeff:     -0.614D-01-0.659D-01 0.629D-01 0.368D+00-0.296D+00-0.279D+00
 Coeff:      0.178D+00 0.104D+01
 Gap=     0.351 Goal=   None    Shift=    0.000
 Gap=     0.309 Goal=   None    Shift=    0.000
 RMSDP=4.17D-09 MaxDP=4.94D-07 DE=-1.88D-10 OVMax= 9.62D-07

 Error on total polarization charges =  0.01357
 SCF Done:  E(UBHandHLYP) =  -3058.39272751     A.U. after   22 cycles
            NFock= 22  Conv=0.42D-08     -V/T= 2.0016
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7522 S= 0.5011
 <L.S>= 0.000000000000E+00
 KE= 3.053504878738D+03 PE=-1.239606056101D+04 EE= 3.691737878664D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7522,   after     0.7500
 Leave Link  502 at Fri Apr  2 16:00:02 2021, MaxMem=  4294967296 cpu:     13938.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   673
 NBasis=   673 NAE=    97 NBE=    96 NFC=     0 NFV=     0
 NROrb=    673 NOA=    97 NOB=    96 NVA=   576 NVB=   577

 **** Warning!!: The largest alpha MO coefficient is  0.12025263D+03


 **** Warning!!: The largest beta MO coefficient is  0.11137140D+03

 Leave Link  801 at Fri Apr  2 16:00:02 2021, MaxMem=  4294967296 cpu:         0.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1101.exe)
 Using compressed storage, NAtomX=    47.
 Will process     48 centers per pass.
 Leave Link 1101 at Fri Apr  2 16:00:05 2021, MaxMem=  4294967296 cpu:        41.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Fri Apr  2 16:00:06 2021, MaxMem=  4294967296 cpu:         3.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    47.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966816.
 G2DrvN: will do    48 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     235
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Fri Apr  2 16:21:48 2021, MaxMem=  4294967296 cpu:     20728.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=11111111111111111111111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294965476 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 790000000 NMat= 144 IRICut=     360 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=  144 NMatS0=    144 NMatT0=    0 NMatD0=  144 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are   144 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
    141 vectors produced by pass  0 Test12= 1.11D-13 1.00D-09 XBig12= 1.64D+02 1.54D+00.
 AX will form   141 AO Fock derivatives at one time.
    141 vectors produced by pass  1 Test12= 1.11D-13 1.00D-09 XBig12= 1.42D+01 5.67D-01.
    141 vectors produced by pass  2 Test12= 1.11D-13 1.00D-09 XBig12= 3.00D-01 7.16D-02.
    141 vectors produced by pass  3 Test12= 1.11D-13 1.00D-09 XBig12= 2.68D-03 3.56D-03.
    141 vectors produced by pass  4 Test12= 1.11D-13 1.00D-09 XBig12= 2.32D-05 4.80D-04.
    141 vectors produced by pass  5 Test12= 1.11D-13 1.00D-09 XBig12= 2.09D-07 2.67D-05.
    109 vectors produced by pass  6 Test12= 1.11D-13 1.00D-09 XBig12= 1.44D-09 2.37D-06.
     36 vectors produced by pass  7 Test12= 1.11D-13 1.00D-09 XBig12= 1.22D-11 1.76D-07.
      3 vectors produced by pass  8 Test12= 1.11D-13 1.00D-09 XBig12= 1.60D-13 2.09D-08.
      3 vectors produced by pass  9 Test12= 1.11D-13 1.00D-09 XBig12= 9.09D-15 4.39D-09.
      2 vectors produced by pass 10 Test12= 1.11D-13 1.00D-09 XBig12= 1.07D-15 2.24D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 1.78D-14
 Solved reduced A of dimension   999 with   144 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      229.12 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Fri Apr  2 18:45:08 2021, MaxMem=  4294967296 cpu:    136491.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     235
 Leave Link  701 at Fri Apr  2 18:45:35 2021, MaxMem=  4294967296 cpu:       427.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Fri Apr  2 18:45:35 2021, MaxMem=  4294967296 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Fri Apr  2 18:58:42 2021, MaxMem=  4294967296 cpu:     12551.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l716.exe)
 Dipole        =-2.90675330D+00 1.72963342D+00-2.35924940D+00
 Polarizability= 2.48560850D+02 7.40326044D+00 2.30594095D+02
                 8.27543782D-01-2.08108236D+00 2.08217160D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000002175    0.000006656   -0.000007683
      2        6          -0.000002213    0.000000874   -0.000004514
      3        1           0.000000230    0.000014292   -0.000008969
      4        1          -0.000001974    0.000001151   -0.000014037
      5        1           0.000000779    0.000013157   -0.000008689
      6        6           0.000001480    0.000008803    0.000000766
      7        1           0.000002343    0.000003892    0.000005238
      8        1          -0.000000103    0.000004585   -0.000001591
      9        1           0.000001263    0.000009650    0.000001498
     10        6          -0.000005203   -0.000008924    0.000000445
     11        1          -0.000005469    0.000008997   -0.000006069
     12        6           0.000020082   -0.000008901    0.000025534
     13        7          -0.000003867   -0.000004602    0.000001622
     14        1          -0.000008979    0.000000942    0.000001950
     15        1           0.000002171    0.000004805    0.000024267
     16        1           0.000011564    0.000009916   -0.000024552
     17        8          -0.000015159   -0.000013437   -0.000014244
     18        8          -0.000007925   -0.000006952   -0.000011081
     19        1           0.000001435   -0.000003628   -0.000013065
     20        6           0.000043506   -0.000010442   -0.000018892
     21        6          -0.000009204    0.000013005    0.000001174
     22        6          -0.000010236   -0.000004572    0.000020447
     23        1          -0.000004644   -0.000006483   -0.000000565
     24        1           0.000002070    0.000003889    0.000004941
     25        1           0.000010898    0.000015061   -0.000009976
     26        6           0.000026733    0.000006187   -0.000013198
     27        1           0.000002656   -0.000002745   -0.000004023
     28        1           0.000003377    0.000009249    0.000004083
     29        1          -0.000017892    0.000002658   -0.000009359
     30        1           0.000006742    0.000032486    0.000016296
     31        1          -0.000003109    0.000001106    0.000007901
     32       29           0.000022529   -0.000012484    0.000015810
     33       17          -0.000009464   -0.000004929   -0.000009069
     34        8          -0.000007563   -0.000014397   -0.000013653
     35        8           0.000004326    0.000004540    0.000000568
     36        1          -0.000005817    0.000012188   -0.000003238
     37        1           0.000013940    0.000005525    0.000025343
     38        1           0.000000678   -0.000016010    0.000008116
     39        1          -0.000004239   -0.000002247   -0.000004441
     40        7          -0.000005841   -0.000044205    0.000047486
     41        6          -0.000019484    0.000007550   -0.000005680
     42        8           0.000003508   -0.000007290   -0.000006817
     43        8           0.000028838    0.000017767    0.000007480
     44        1          -0.000011496   -0.000049586    0.000032969
     45        1          -0.000023817   -0.000008943    0.000000518
     46        1          -0.000020942    0.000010676   -0.000020270
     47        1          -0.000008683    0.000001168   -0.000020775
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000049586 RMS     0.000013736
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 GSVD:  received Info=                   1 from GESDD.
 Leave Link  716 at Fri Apr  2 18:58:42 2021, MaxMem=  4294967296 cpu:         5.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.000099029 RMS     0.000018906
 Search for a local minimum.
 Step number   2 out of a maximum of  246
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .18906D-04 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Second derivative matrix not updated -- analytic derivatives used.
 DE=  1.06D-05 DEPred=-2.06D-06 R=-5.15D+00
 Trust test=-5.15D+00 RLast= 4.68D-02 DXMaxT set to 1.50D-01
 ITU= -1  0
     Eigenvalues ---    0.00053   0.00059   0.00178   0.00202   0.00241
     Eigenvalues ---    0.00259   0.00295   0.00320   0.00336   0.00385
     Eigenvalues ---    0.00392   0.00413   0.00559   0.00572   0.00642
     Eigenvalues ---    0.00918   0.01368   0.01579   0.01854   0.01906
     Eigenvalues ---    0.02030   0.02564   0.02829   0.03150   0.03451
     Eigenvalues ---    0.03556   0.03728   0.03783   0.03940   0.04186
     Eigenvalues ---    0.04324   0.04377   0.04503   0.04526   0.04654
     Eigenvalues ---    0.04701   0.04721   0.04751   0.04764   0.04842
     Eigenvalues ---    0.04886   0.04938   0.04974   0.05000   0.05072
     Eigenvalues ---    0.05113   0.05375   0.05620   0.05803   0.05839
     Eigenvalues ---    0.05922   0.05939   0.06373   0.06714   0.07564
     Eigenvalues ---    0.08867   0.09176   0.09581   0.09860   0.10438
     Eigenvalues ---    0.11618   0.12676   0.12733   0.12835   0.13056
     Eigenvalues ---    0.13187   0.13448   0.13696   0.14394   0.14470
     Eigenvalues ---    0.14911   0.15280   0.15650   0.15699   0.15772
     Eigenvalues ---    0.15877   0.15983   0.16170   0.18016   0.18244
     Eigenvalues ---    0.18985   0.19641   0.19707   0.19816   0.20834
     Eigenvalues ---    0.21683   0.22324   0.22728   0.23910   0.26055
     Eigenvalues ---    0.26879   0.28178   0.30205   0.30560   0.30697
     Eigenvalues ---    0.31212   0.32183   0.32534   0.33733   0.34161
     Eigenvalues ---    0.35018   0.35046   0.35166   0.35219   0.35232
     Eigenvalues ---    0.35293   0.35343   0.35387   0.35523   0.35654
     Eigenvalues ---    0.35736   0.36138   0.36204   0.36304   0.36452
     Eigenvalues ---    0.36562   0.37294   0.39217   0.41055   0.45948
     Eigenvalues ---    0.46525   0.47665   0.48489   0.49323   0.50494
     Eigenvalues ---    0.55111   0.55164   0.56456   0.56668   0.56766
     Eigenvalues ---    0.56923   0.73012   0.82354   0.93863   1.39543
 En-DIIS/RFO-DIIS IScMMF=        0 using points:     2    1
 RFO step:  Lambda=-4.69497071D-07.
 NNeg= 0 NP= 2 Switch=  2.50D-03 Rises=F DC= -1.06D-05 SmlDif=  1.00D-05
 RMS Error=  0.1972670794D-03 NUsed= 2 EDIIS=F
 DidBck=T Rises=F RFO-DIIS coefs:    0.51345    0.48655
 Iteration  1 RMS(Cart)=  0.00581875 RMS(Int)=  0.00000763
 Iteration  2 RMS(Cart)=  0.00001297 RMS(Int)=  0.00000040
 Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000040
 ITry= 1 IFail=0 DXMaxC= 2.33D-02 DCOld= 1.00D+10 DXMaxT= 1.50D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.88051   0.00001   0.00002   0.00002   0.00004   2.88055
    R2        2.04907   0.00001   0.00000   0.00001   0.00001   2.04908
    R3        2.05245   0.00000   0.00000   0.00000   0.00001   2.05246
    R4        2.04996   0.00000   0.00000  -0.00001  -0.00001   2.04995
    R5        2.88524   0.00000  -0.00001  -0.00002  -0.00003   2.88521
    R6        2.92817  -0.00002  -0.00004  -0.00001  -0.00005   2.92813
    R7        2.05498   0.00000  -0.00003   0.00002  -0.00001   2.05497
    R8        2.05371   0.00000   0.00000   0.00000   0.00000   2.05371
    R9        2.05070   0.00000   0.00000   0.00000   0.00000   2.05070
   R10        2.04994   0.00000   0.00000   0.00000   0.00000   2.04994
   R11        2.85452  -0.00003  -0.00002  -0.00005  -0.00008   2.85444
   R12        2.76522  -0.00002  -0.00001   0.00002   0.00001   2.76524
   R13        2.05258  -0.00001  -0.00001  -0.00002  -0.00003   2.05255
   R14        2.30282   0.00000  -0.00002  -0.00001  -0.00003   2.30279
   R15        2.45162   0.00000   0.00002  -0.00001   0.00002   2.45164
   R16        1.90019   0.00001   0.00001   0.00001   0.00002   1.90020
   R17        1.90358   0.00002   0.00004   0.00000   0.00004   1.90362
   R18        3.83707   0.00000   0.00048   0.00009   0.00057   3.83764
   R19        1.81662   0.00000   0.00000   0.00000   0.00000   1.81662
   R20        2.90659  -0.00003   0.00001   0.00002   0.00003   2.90661
   R21        2.04798   0.00000  -0.00001  -0.00002  -0.00003   2.04795
   R22        2.81572   0.00002   0.00000  -0.00002  -0.00002   2.81570
   R23        2.85640   0.00002  -0.00002  -0.00003  -0.00005   2.85635
   R24        2.88186   0.00000   0.00000  -0.00002  -0.00002   2.88184
   R25        2.88079  -0.00001  -0.00002  -0.00002  -0.00004   2.88075
   R26        2.05116  -0.00001   0.00000   0.00001   0.00001   2.05117
   R27        2.05142   0.00000   0.00000   0.00000   0.00001   2.05142
   R28        2.04859   0.00000   0.00000   0.00000   0.00000   2.04859
   R29        2.05497  -0.00001   0.00000   0.00000   0.00000   2.05497
   R30        2.04897   0.00000   0.00000   0.00000   0.00000   2.04897
   R31        2.05162  -0.00002  -0.00001   0.00001   0.00000   2.05162
   R32        2.05297  -0.00003   0.00002   0.00001   0.00002   2.05300
   R33        4.31333   0.00001   0.00017   0.00024   0.00041   4.31374
   R34        3.85647   0.00002  -0.00062   0.00026  -0.00037   3.85611
   R35        3.84898   0.00002  -0.00015  -0.00040  -0.00055   3.84843
   R36        4.23490   0.00000   0.00101  -0.00027   0.00075   4.23565
   R37        1.80560   0.00000  -0.00001   0.00005   0.00003   1.80563
   R38        1.80563   0.00001   0.00000   0.00002   0.00002   1.80565
   R39        1.80642   0.00000   0.00002  -0.00003  -0.00001   1.80641
   R40        1.80653   0.00000  -0.00001  -0.00002  -0.00003   1.80650
   R41        1.94389   0.00003  -0.00003   0.00000  -0.00003   1.94386
   R42        1.91564   0.00002   0.00002   0.00000   0.00002   1.91566
   R43        1.91595   0.00002   0.00000   0.00003   0.00003   1.91598
   R44        2.47432  -0.00001   0.00003  -0.00001   0.00001   2.47434
   R45        2.26488   0.00002  -0.00003  -0.00001  -0.00003   2.26485
   R46        1.81480  -0.00001   0.00000   0.00000  -0.00001   1.81479
    A1        1.96579   0.00001   0.00003   0.00004   0.00007   1.96586
    A2        1.94588  -0.00001  -0.00004  -0.00005  -0.00009   1.94578
    A3        1.90168   0.00000   0.00002   0.00004   0.00006   1.90174
    A4        1.88851   0.00000  -0.00002  -0.00002  -0.00003   1.88848
    A5        1.87564   0.00000   0.00000  -0.00002  -0.00002   1.87562
    A6        1.88335   0.00000   0.00000   0.00001   0.00001   1.88336
    A7        1.91743   0.00000  -0.00004   0.00000  -0.00004   1.91739
    A8        1.98857   0.00000  -0.00008  -0.00010  -0.00019   1.98839
    A9        1.88854   0.00000   0.00007   0.00005   0.00012   1.88866
   A10        1.91032   0.00000   0.00003   0.00007   0.00010   1.91042
   A11        1.90113   0.00000   0.00002  -0.00005  -0.00003   1.90110
   A12        1.85520   0.00000   0.00001   0.00003   0.00005   1.85525
   A13        1.92940   0.00000   0.00002  -0.00001   0.00002   1.92941
   A14        1.97679   0.00000   0.00001  -0.00001  -0.00001   1.97679
   A15        1.91374   0.00000  -0.00001  -0.00001  -0.00002   1.91371
   A16        1.88304   0.00000   0.00000   0.00001   0.00001   1.88305
   A17        1.88579   0.00000  -0.00001   0.00000  -0.00001   1.88577
   A18        1.87208   0.00000  -0.00001   0.00002   0.00001   1.87209
   A19        1.95699  -0.00001   0.00011  -0.00031  -0.00020   1.95679
   A20        1.92883   0.00002   0.00012   0.00012   0.00024   1.92907
   A21        1.89594   0.00000  -0.00007   0.00004  -0.00003   1.89591
   A22        1.86326   0.00000  -0.00007   0.00001  -0.00005   1.86321
   A23        1.86334   0.00000  -0.00009   0.00014   0.00005   1.86338
   A24        1.95518  -0.00001  -0.00001  -0.00001  -0.00002   1.95516
   A25        2.14944   0.00001  -0.00002  -0.00007  -0.00010   2.14934
   A26        2.00747   0.00000   0.00002   0.00004   0.00006   2.00753
   A27        2.12626   0.00000   0.00000   0.00004   0.00004   2.12629
   A28        1.93678  -0.00001  -0.00004   0.00000  -0.00004   1.93674
   A29        1.93776  -0.00004  -0.00012  -0.00009  -0.00021   1.93755
   A30        1.85959   0.00002   0.00008   0.00004   0.00012   1.85971
   A31        2.06597   0.00006   0.00016   0.00002   0.00018   2.06614
   A32        1.93239   0.00001  -0.00001   0.00001  -0.00001   1.93239
   A33        1.89933   0.00001  -0.00002  -0.00001  -0.00003   1.89930
   A34        1.96975  -0.00001  -0.00002   0.00008   0.00006   1.96981
   A35        1.97293  -0.00003  -0.00009  -0.00025  -0.00035   1.97259
   A36        1.86038  -0.00002  -0.00005   0.00005  -0.00001   1.86038
   A37        1.88181  -0.00001   0.00004   0.00021   0.00025   1.88206
   A38        1.87447   0.00006   0.00015  -0.00005   0.00010   1.87457
   A39        1.94060  -0.00001   0.00002   0.00004   0.00005   1.94066
   A40        1.97795  -0.00003  -0.00009  -0.00002  -0.00011   1.97784
   A41        1.81327   0.00002   0.00000  -0.00003  -0.00003   1.81324
   A42        1.95284   0.00004   0.00008   0.00003   0.00012   1.95296
   A43        1.88011  -0.00001  -0.00001   0.00001   0.00000   1.88011
   A44        1.89046  -0.00001  -0.00001  -0.00004  -0.00005   1.89041
   A45        1.94965   0.00001   0.00000  -0.00001  -0.00001   1.94965
   A46        1.90821   0.00000  -0.00001   0.00000  -0.00001   1.90820
   A47        1.96195  -0.00002   0.00002  -0.00002  -0.00001   1.96195
   A48        1.88423   0.00000   0.00000   0.00002   0.00002   1.88425
   A49        1.89519   0.00000  -0.00001  -0.00001  -0.00001   1.89518
   A50        1.86097   0.00001   0.00000   0.00002   0.00002   1.86099
   A51        1.90754   0.00000   0.00004   0.00002   0.00005   1.90759
   A52        1.95568  -0.00002  -0.00009  -0.00010  -0.00019   1.95549
   A53        1.95948   0.00002   0.00006   0.00002   0.00008   1.95955
   A54        1.87516   0.00000  -0.00001  -0.00004  -0.00005   1.87511
   A55        1.87284   0.00000  -0.00006   0.00003  -0.00003   1.87281
   A56        1.88947   0.00000   0.00007   0.00008   0.00015   1.88961
   A57        1.50908   0.00002   0.00027   0.00019   0.00046   1.50954
   A58        1.53405  -0.00002   0.00023   0.00083   0.00106   1.53511
   A59        1.61450   0.00002  -0.00033  -0.00017  -0.00050   1.61401
   A60        1.60850  -0.00003  -0.00031  -0.00091  -0.00122   1.60728
   A61        1.61891   0.00001   0.00025  -0.00066  -0.00041   1.61850
   A62        2.04603   0.00000   0.00051  -0.00158  -0.00107   2.04495
   A63        2.08930   0.00000   0.00026  -0.00109  -0.00083   2.08847
   A64        1.88135   0.00000   0.00018  -0.00026  -0.00008   1.88128
   A65        2.00957  -0.00002  -0.00056   0.00014  -0.00042   2.00914
   A66        2.06801   0.00004   0.00006   0.00184   0.00190   2.06991
   A67        1.87675  -0.00002  -0.00021   0.00034   0.00013   1.87688
   A68        1.98256   0.00008   0.00038  -0.00002   0.00036   1.98292
   A69        1.93468   0.00000  -0.00005   0.00008   0.00002   1.93470
   A70        1.93605  -0.00007  -0.00007  -0.00003  -0.00010   1.93595
   A71        1.88476  -0.00003  -0.00011   0.00005  -0.00006   1.88471
   A72        1.85590   0.00001  -0.00009  -0.00007  -0.00016   1.85573
   A73        1.86426   0.00001  -0.00009  -0.00001  -0.00009   1.86417
   A74        1.94717  -0.00003  -0.00008   0.00002  -0.00006   1.94711
   A75        2.15916   0.00005   0.00009  -0.00003   0.00006   2.15921
   A76        2.17686  -0.00002   0.00000   0.00001   0.00000   2.17686
   A77        1.92572   0.00000  -0.00001  -0.00001  -0.00003   1.92570
   A78        3.14255  -0.00005  -0.00008  -0.00008  -0.00016   3.14239
   A79        3.22301  -0.00001  -0.00064  -0.00108  -0.00172   3.22129
   A80        3.08693   0.00001   0.00016   0.00153   0.00169   3.08862
   A81        3.04627  -0.00003  -0.00116  -0.00029  -0.00146   3.04482
   A82        3.32586  -0.00001  -0.00067  -0.00003  -0.00070   3.32516
   A83        2.89429  -0.00006  -0.00374  -0.00076  -0.00451   2.88978
    D1       -3.00314   0.00000   0.00010   0.00004   0.00014  -3.00300
    D2        1.12956   0.00000   0.00015   0.00002   0.00017   1.12973
    D3       -0.92959   0.00000   0.00014   0.00001   0.00015  -0.92944
    D4        1.15314   0.00000   0.00013   0.00007   0.00020   1.15333
    D5       -0.99735   0.00000   0.00018   0.00005   0.00023  -0.99712
    D6       -3.05650   0.00000   0.00017   0.00004   0.00020  -3.05629
    D7       -0.92364   0.00000   0.00014   0.00007   0.00020  -0.92344
    D8       -3.07413   0.00000   0.00018   0.00005   0.00024  -3.07390
    D9        1.14991   0.00000   0.00017   0.00004   0.00021   1.15012
   D10       -1.03926   0.00001   0.00019   0.00021   0.00040  -1.03885
   D11        3.12837   0.00001   0.00017   0.00021   0.00038   3.12875
   D12        1.03806   0.00001   0.00018   0.00020   0.00038   1.03844
   D13        1.15653   0.00000   0.00008   0.00013   0.00021   1.15674
   D14       -0.95903   0.00000   0.00006   0.00013   0.00019  -0.95884
   D15       -3.04934   0.00000   0.00008   0.00011   0.00019  -3.04915
   D16       -3.10505   0.00000   0.00013   0.00018   0.00030  -3.10475
   D17        1.06258   0.00000   0.00010   0.00018   0.00028   1.06286
   D18       -1.02774   0.00000   0.00012   0.00016   0.00028  -1.02745
   D19       -0.78717   0.00000  -0.00008  -0.00027  -0.00035  -0.78752
   D20       -2.86370   0.00000  -0.00014  -0.00017  -0.00031  -2.86401
   D21        1.26794   0.00000  -0.00017  -0.00026  -0.00043   1.26751
   D22       -2.94152   0.00000   0.00001  -0.00025  -0.00024  -2.94176
   D23        1.26513   0.00000  -0.00006  -0.00015  -0.00021   1.26493
   D24       -0.88641   0.00000  -0.00008  -0.00024  -0.00032  -0.88673
   D25        1.29102   0.00000  -0.00003  -0.00025  -0.00028   1.29074
   D26       -0.78551   0.00000  -0.00010  -0.00015  -0.00024  -0.78575
   D27       -2.93705   0.00000  -0.00013  -0.00024  -0.00036  -2.93741
   D28       -1.70410   0.00001  -0.00058   0.00103   0.00046  -1.70364
   D29        1.44483   0.00001  -0.00031   0.00082   0.00051   1.44534
   D30        0.41063   0.00002  -0.00041   0.00101   0.00060   0.41123
   D31       -2.72363   0.00002  -0.00014   0.00079   0.00065  -2.72297
   D32        2.50466   0.00001  -0.00050   0.00107   0.00057   2.50523
   D33       -0.62960   0.00001  -0.00023   0.00086   0.00063  -0.62897
   D34       -0.46688  -0.00001  -0.00074   0.00045  -0.00029  -0.46717
   D35       -2.53157  -0.00001  -0.00074   0.00045  -0.00028  -2.53185
   D36       -2.59942   0.00000  -0.00090   0.00074  -0.00016  -2.59958
   D37        1.61908   0.00000  -0.00090   0.00075  -0.00015   1.61893
   D38        1.64992   0.00001  -0.00074   0.00057  -0.00017   1.64975
   D39       -0.41477   0.00000  -0.00074   0.00058  -0.00016  -0.41493
   D40       -0.14496   0.00003   0.00147  -0.00198  -0.00051  -0.14547
   D41        2.98881   0.00003   0.00118  -0.00175  -0.00057   2.98824
   D42       -3.11940   0.00000  -0.00017   0.00009  -0.00008  -3.11948
   D43        0.02942   0.00000   0.00009  -0.00012  -0.00003   0.02939
   D44       -1.71922  -0.00001  -0.00151   0.00145  -0.00006  -1.71928
   D45        1.59815  -0.00002  -0.00223   0.00149  -0.00074   1.59740
   D46       -3.01499   0.00001  -0.00466   0.00146  -0.00320  -3.01819
   D47        0.99351   0.00000   0.00059   0.00065   0.00124   0.99475
   D48       -3.07210   0.00002   0.00065   0.00072   0.00136  -3.07074
   D49       -1.02420   0.00001   0.00059   0.00064   0.00123  -1.02297
   D50       -1.06783   0.00003   0.00068   0.00055   0.00124  -1.06660
   D51        1.14974   0.00004   0.00074   0.00061   0.00135   1.15110
   D52       -3.08555   0.00003   0.00068   0.00054   0.00122  -3.08433
   D53        3.08367  -0.00002   0.00056   0.00076   0.00132   3.08499
   D54       -0.98194   0.00000   0.00062   0.00082   0.00144  -0.98051
   D55        1.06595  -0.00002   0.00056   0.00074   0.00130   1.06726
   D56       -1.25618   0.00001  -0.00069   0.00007  -0.00061  -1.25679
   D57        0.86962   0.00003  -0.00060   0.00018  -0.00042   0.86920
   D58        2.93770  -0.00001  -0.00079   0.00021  -0.00058   2.93712
   D59        2.94300   0.00001  -0.00062   0.00001  -0.00061   2.94239
   D60       -1.21439   0.00003  -0.00053   0.00012  -0.00041  -1.21480
   D61        0.85369   0.00000  -0.00072   0.00014  -0.00057   0.85311
   D62        0.92993   0.00001  -0.00071  -0.00023  -0.00094   0.92899
   D63        3.05572   0.00002  -0.00062  -0.00013  -0.00074   3.05498
   D64       -1.15939  -0.00001  -0.00081  -0.00010  -0.00091  -1.16029
   D65       -1.07946   0.00000  -0.00096  -0.00125  -0.00221  -1.08168
   D66        2.06248   0.00001  -0.00107  -0.00143  -0.00250   2.05999
   D67        1.02073  -0.00001  -0.00102  -0.00128  -0.00230   1.01843
   D68       -2.12051  -0.00001  -0.00112  -0.00146  -0.00258  -2.12309
   D69        3.01953  -0.00001  -0.00099  -0.00114  -0.00213   3.01740
   D70       -0.12171  -0.00001  -0.00109  -0.00132  -0.00242  -0.12412
   D71       -0.87793  -0.00001   0.00019  -0.00007   0.00012  -0.87782
   D72       -2.96238  -0.00001   0.00020  -0.00009   0.00011  -2.96227
   D73        1.25769  -0.00002   0.00020  -0.00011   0.00009   1.25778
   D74       -3.10916   0.00001   0.00023  -0.00010   0.00012  -3.10904
   D75        1.08958   0.00000   0.00023  -0.00012   0.00011   1.08970
   D76       -0.97353   0.00000   0.00023  -0.00014   0.00009  -0.97344
   D77        1.09808   0.00000   0.00020  -0.00008   0.00012   1.09820
   D78       -0.98636   0.00000   0.00020  -0.00010   0.00011  -0.98626
   D79       -3.04948  -0.00001   0.00020  -0.00011   0.00009  -3.04939
   D80        3.10065   0.00000   0.00134  -0.00060   0.00074   3.10139
   D81        1.02418   0.00000   0.00139  -0.00050   0.00089   1.02507
   D82       -1.10660   0.00001   0.00133  -0.00054   0.00079  -1.10581
   D83       -0.97140  -0.00001   0.00137  -0.00054   0.00083  -0.97058
   D84       -3.04787   0.00000   0.00141  -0.00044   0.00098  -3.04689
   D85        1.10454   0.00000   0.00135  -0.00048   0.00087   1.10541
   D86        1.09840   0.00000   0.00140  -0.00053   0.00087   1.09927
   D87       -0.97806   0.00001   0.00144  -0.00043   0.00102  -0.97705
   D88       -3.10884   0.00001   0.00138  -0.00047   0.00091  -3.10792
   D89       -1.29188   0.00003  -0.00304  -0.00001  -0.00305  -1.29493
   D90        1.66545   0.00004  -0.00237   0.00002  -0.00235   1.66310
   D91       -2.99256   0.00002   0.00560  -0.00316   0.00244  -2.99013
   D92       -0.66127   0.00002   0.00688  -0.00698  -0.00010  -0.66137
   D93        0.05536  -0.00002   0.00443  -0.00347   0.00096   0.05631
   D94        2.38665  -0.00002   0.00571  -0.00728  -0.00157   2.38508
   D95       -0.99827   0.00010   0.00460   0.00195   0.00654  -0.99172
   D96        3.02226   0.00004   0.00273   0.00202   0.00476   3.02702
   D97        1.09260   0.00005   0.00380   0.00226   0.00606   1.09866
   D98        0.07821   0.00000   0.00668  -0.01114  -0.00446   0.07375
   D99       -2.12068  -0.00001   0.00716  -0.01295  -0.00579  -2.12648
   D100       2.33894   0.00000   0.00777  -0.01444  -0.00667   2.33227
   D101       0.14004   0.00000   0.00826  -0.01626  -0.00800   0.13204
   D102       3.06334  -0.00002   0.00090  -0.00764  -0.00674   3.05660
   D103       0.80683  -0.00002   0.00177  -0.01026  -0.00848   0.79835
   D104       0.01707   0.00001   0.00206  -0.00735  -0.00528   0.01178
   D105      -2.23944   0.00001   0.00293  -0.00996  -0.00703  -2.24647
   D106       3.13288   0.00001  -0.00013  -0.00032  -0.00046   3.13242
   D107      -0.00907   0.00001  -0.00003  -0.00014  -0.00017  -0.00924
         Item               Value     Threshold  Converged?
 Maximum Force            0.000099     0.000450     YES
 RMS     Force            0.000019     0.000300     YES
 Maximum Displacement     0.023341     0.001800     NO 
 RMS     Displacement     0.005818     0.001200     NO 
 Predicted change in Energy=-1.603683D-06
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Fri Apr  2 18:58:44 2021, MaxMem=  4294967296 cpu:        23.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        4.647460    1.289328    1.545016
      2          6           0        4.021529   -0.048872    1.169533
      3          1           0        3.941431    2.110446    1.489737
      4          1           0        5.493593    1.525859    0.906455
      5          1           0        5.005778    1.236327    2.567546
      6          6           0        5.005701   -1.180403    1.456117
      7          1           0        5.920982   -1.043282    0.886429
      8          1           0        4.609908   -2.162795    1.219733
      9          1           0        5.262850   -1.181982    2.509976
     10          6           0        3.554355   -0.132293   -0.305503
     11          1           0        3.132752   -0.191490    1.779672
     12          6           0        2.802176    1.105318   -0.734652
     13          7           0        2.646009   -1.264135   -0.492826
     14          1           0        4.430552   -0.203340   -0.943450
     15          1           0        2.827062   -1.986457    0.182890
     16          1           0        2.772205   -1.682178   -1.400608
     17          8           0        1.585631    1.174466   -0.748301
     18          8           0        3.548229    2.101414   -1.101147
     19          1           0        3.008778    2.859835   -1.341799
     20          6           0       -3.851706    0.648148   -0.395336
     21          6           0       -4.584019    0.435220    0.940394
     22          6           0       -5.882944   -0.338203    0.739763
     23          1           0       -6.490374    0.094858   -0.048870
     24          1           0       -6.459959   -0.314735    1.657205
     25          1           0       -5.709734   -1.386414    0.507846
     26          6           0       -3.706864   -0.195894    2.015647
     27          1           0       -4.843530    1.440061    1.258369
     28          1           0       -4.272770   -0.278454    2.936826
     29          1           0       -2.826750    0.403567    2.227146
     30          1           0       -3.380626   -1.196466    1.746039
     31          1           0       -4.515688    1.162854   -1.079931
     32         29           0        0.518593   -0.521240   -0.416453
     33         17           0       -0.862648   -2.306374   -0.075347
     34          8           0        0.328040   -0.648533   -2.444109
     35          8           0        0.510520   -0.041796    1.562789
     36          1           0       -0.007130   -0.622102    2.118715
     37          1           0        0.305479    0.857208    1.814987
     38          1           0       -0.267824   -1.312922   -2.785451
     39          1           0        0.203431    0.147189   -2.958208
     40          7           0       -3.468262   -0.631325   -1.055664
     41          6           0       -2.596560    1.478649   -0.255479
     42          8           0       -2.863357    2.684260    0.180126
     43          8           0       -1.498631    1.073614   -0.514164
     44          1           0       -2.695899   -1.122126   -0.585893
     45          1           0       -4.258771   -1.264199   -1.102583
     46          1           0       -3.164993   -0.469772   -2.009557
     47          1           0       -2.053999    3.193277    0.270145
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.524321   0.000000
     3  H    1.084328   2.184399   0.000000
     4  H    1.086116   2.171626   1.758171   0.000000
     5  H    1.084789   2.138907   1.748882   1.755282   0.000000
     6  C    2.497160   1.526790   3.458827   2.804286   2.660049
     7  H    2.738003   2.162619   3.772082   2.604524   2.976638
     8  H    3.467617   2.194853   4.333630   3.805943   3.677954
     9  H    2.723459   2.149792   3.691493   3.155460   2.432616
    10  C    2.576879   1.549498   2.898722   2.824704   3.497736
    11  H    2.131250   1.087444   2.457017   3.047190   2.483472
    12  C    2.938677   2.538680   2.693713   3.180222   3.972094
    13  N    3.831289   2.476359   4.122677   4.225019   4.602900
    14  H    2.909909   2.157744   3.393117   2.746331   3.838049
    15  H    3.987480   2.480816   4.442328   4.468814   4.562863
    16  H    4.585099   3.291523   4.909702   4.797915   5.408583
    17  O    3.827179   3.332903   3.381518   4.258388   4.764039
    18  O    2.978249   3.162867   2.620566   2.854150   4.041302
    19  H    3.672257   3.974045   3.073926   3.606722   4.680466
    20  C    8.741390   8.057449   8.150141   9.476268   9.358399
    21  C    9.290602   8.622198   8.705829  10.136514   9.759795
    22  C   10.685818   9.918014  10.152669  11.529446  11.152766
    23  H   11.314529  10.583254  10.735570  12.106852  11.845256
    24  H   11.223207  10.496194  10.681688  12.117707  11.605931
    25  H   10.747409   9.845015  10.311990  11.582520  11.222447
    26  C    8.498359   7.775961   8.005760   9.425664   8.846805
    27  H    9.496514   8.989665   8.813540  10.343467   9.938023
    28  H    9.163274   8.483598   8.676060  10.137051   9.408633
    29  H    7.557360   6.944218   7.018937   8.498934   7.884025
    30  H    8.406530   7.512737   8.038275   9.320285   8.770696
    31  H    9.532556   8.911366   8.889544  10.210936  10.196460
    32  Cu   4.916611   3.874151   4.719656   5.539975   5.668167
    33  Cl   6.776130   5.522791   6.710958   7.486771   7.346702
    34  O    6.190785   5.201910   6.011964   6.529717   7.109896
    35  O    4.345858   3.532971   4.050757   5.264915   4.780217
    36  H    5.064376   4.178472   4.842888   6.028372   5.365114
    37  H    4.371775   3.878997   3.859604   5.309337   4.775237
    38  H    7.048735   5.969780   6.907569   7.408291   7.934993
    39  H    6.429067   5.626239   6.132800   6.694936   7.401534
    40  N    8.735982   7.835031   8.300597   9.424340   9.403463
    41  C    7.466823   6.939962   6.796342   8.173304   8.113182
    42  O    7.760228   7.473325   6.953379   8.468061   8.349824
    43  O    6.485460   5.879369   5.889390   7.149398   7.199357
    44  H    8.017532   7.025471   7.668893   8.735371   8.649989
    45  H    9.635934   8.671960   9.238596  10.340660  10.273964
    46  H    8.761498   7.869553   8.330897   9.351833   9.519566
    47  H    7.082363   6.944960   6.213301   7.755728   7.677769
                    6          7          8          9         10
     6  C    0.000000
     7  H    1.086778   0.000000
     8  H    1.085183   1.755937   0.000000
     9  H    1.084781   1.757351   1.747299   0.000000
    10  C    2.511622   2.802058   2.750177   3.456549   0.000000
    11  H    2.142563   3.049206   2.526176   2.460028   2.128194
    12  C    3.857397   4.119629   4.215220   4.670575   1.510504
    13  N    3.061622   3.560417   2.756328   3.983896   1.463301
    14  H    2.653934   2.505063   2.924207   3.684646   1.086161
    15  H    2.649018   3.310119   2.069947   3.463463   2.050709
    16  H    3.660760   3.943796   3.236408   4.663280   2.052598
    17  O    4.701249   5.136733   4.914949   5.448960   2.404072
    18  O    4.408417   4.412429   4.969619   5.173087   2.371188
    19  H    5.304673   5.355395   5.861047   6.021072   3.213159
    20  C    9.231746  10.000465   9.061388   9.739884   7.447610
    21  C    9.738528  10.608672   9.558034  10.101473   8.252725
    22  C   10.944636  11.825875  10.661119  11.316993   9.497242
    23  H   11.664090  12.498476  11.398360  12.096127  10.050574
    24  H   11.500051  12.426286  11.231592  11.785736  10.206468
    25  H   10.759284  11.641934  10.373262  11.155623   9.383907
    26  C    8.785847   9.730808   8.583174   9.037283   7.623456
    27  H   10.193786  11.053509  10.116796  10.515728   8.685762
    28  H    9.439070  10.426010   9.241273   9.587837   8.473367
    29  H    8.028121   8.967369   7.931266   8.248368   6.886215
    30  H    8.391352   9.342500   8.065942   8.677181   7.309942
    31  H   10.128141  10.847013   9.981227  10.677336   8.209917
    32  Cu   4.906643   5.581742   4.702198   5.613247   3.062588
    33  Cl   6.168525   6.966925   5.625541   6.743135   4.928439
    34  O    6.113523   6.521451   5.835334   7.012837   3.905029
    35  O    4.638367   5.543783   4.628315   4.978135   3.572623
    36  H    5.087161   6.069467   4.949641   5.314060   4.336003
    37  H    5.135439   6.000663   5.291772   5.405260   4.003846
    38  H    6.768938   7.201162   6.368364   7.658137   4.706706
    39  H    6.656618   6.992057   6.496788   7.567395   4.282948
    40  N    8.855426   9.596840   8.531100   9.447186   7.080178
    41  C    8.233740   8.956149   8.207895   8.746257   6.358568
    42  O    8.859223   9.568597   8.967966   9.295766   7.025371
    43  O    7.160233   7.841784   7.127060   7.742788   5.199079
    44  H    7.967926   8.742116   7.597243   8.539888   6.334356
    45  H    9.611680  10.374601   9.211628  10.184233   7.934827
    46  H    8.903714   9.553565   8.587417   9.589680   6.940269
    47  H    8.388979   9.051440   8.602144   8.814534   6.545565
                   11         12         13         14         15
    11  H    0.000000
    12  C    2.848300   0.000000
    13  N    2.559635   2.386876   0.000000
    14  H    3.016590   2.099474   2.124368   0.000000
    15  H    2.421789   3.225147   1.005545   2.649401   0.000000
    16  H    3.530769   2.866100   1.007350   2.268495   1.613401
    17  O    3.263444   1.218585   2.671413   3.167019   3.521321
    18  O    3.705286   1.297351   3.537085   2.472904   4.345056
    19  H    4.366868   1.868058   4.226049   3.400466   5.083723
    20  C    7.363308   6.678195   6.773967   8.343935   7.202876
    21  C    7.787535   7.603334   7.564075   9.231420   7.833419
    22  C    9.076657   8.926867   8.667161  10.450818   8.882063
    23  H    9.799495   9.372449   9.247565  10.961561   9.549879
    24  H    9.594284   9.670816   9.404395  11.197279   9.550760
    25  H    9.013043   8.955732   8.416338  10.311708   8.564025
    26  C    6.843687   7.185046   6.913217   8.658744   7.018354
    27  H    8.158112   7.908287   8.153070   9.672506   8.469690
    28  H    7.495888   8.090083   7.784831   9.529428   7.804425
    29  H    6.005829   6.399180   6.334869   7.942886   6.469681
    30  H    6.590538   7.048338   6.429419   8.320706   6.450031
    31  H    8.277089   7.326231   7.584516   9.050985   8.088810
    32  Cu   3.430091   2.821647   2.254690   3.960077   2.799125
    33  Cl   4.886415   5.050273   3.683914   5.761451   3.712545
    34  O    5.090739   3.481320   3.091837   4.390989   3.864748
    35  O    2.635440   3.441772   3.206240   4.655532   3.324483
    36  H    3.187356   4.360950   3.777764   5.407887   3.693444
    37  H    3.015707   3.577110   3.912055   5.074442   4.136248
    38  H    5.801886   4.413452   3.707956   5.167096   4.340855
    39  H    5.580603   3.551857   3.746483   4.695815   4.615451
    40  N    7.197636   6.514397   6.172645   7.911196   6.557553
    41  C    6.305253   5.432801   5.921463   7.258284   6.450953
    42  O    6.839723   5.952154   6.811446   7.924757   7.361825
    43  O    5.320891   4.306572   4.758526   6.080305   5.344299
    44  H    6.358865   5.934009   5.344606   7.194326   5.642800
    45  H    8.005792   7.457007   6.931651   8.755288   7.237618
    46  H    7.355086   6.301857   6.057989   7.674625   6.558344
    47  H    6.374771   5.380671   6.522325   7.420190   7.117725
                   16         17         18         19         20
    16  H    0.000000
    17  O    3.161309   0.000000
    18  O    3.873946   2.198982   0.000000
    19  H    4.548550   2.284307   0.961313   0.000000
    20  C    7.093461   5.474142   7.574245   7.270048   0.000000
    21  C    8.004854   6.439158   8.548540   8.290822   1.538114
    22  C    9.016599   7.764156   9.914015   9.675902   2.527304
    23  H    9.527875   8.177812  10.291117   9.977507   2.718223
    24  H    9.821047   8.528523  10.658804  10.427315   3.455872
    25  H    8.699020   7.833158  10.023157   9.872400   2.899560
    26  C    7.473832   6.125993   8.223648   8.106156   2.558559
    27  H    8.649737   6.740280   8.742214   8.392578   2.084605
    28  H    8.391392   7.071917   9.117950   9.009797   3.484134
    29  H    6.989937   5.377423   7.389219   7.268013   2.826263
    30  H    6.927816   6.042082   8.184833   8.173910   2.865310
    31  H    7.830097   6.110336   8.118380   7.717895   1.083727
    32  Cu   2.719394   2.030792   4.065195   4.299879   4.524094
    33  Cl   3.918940   4.308501   6.319548   6.578872   4.214981
    34  O    2.851536   2.789378   4.442451   4.550835   4.832094
    35  O    4.072811   2.824234   4.573573   4.805974   4.831076
    36  H    4.608047   3.739562   5.515942   5.761488   4.765999
    37  H    4.782600   2.882688   4.535119   4.613420   4.712899
    38  H    3.360940   3.711115   5.390439   5.498377   4.733144
    39  H    3.517286   2.801689   4.295968   4.223884   4.823216
    40  N    6.337720   5.375610   7.530011   7.363567   1.490005
    41  C    6.334491   4.222099   6.233892   5.874315   1.511517
    42  O    7.302332   4.789044   6.564282   6.068695   2.335324
    43  O    5.159477   3.094780   5.183793   4.918567   2.394181
    44  H    5.556760   4.861297   7.045980   6.997911   2.122751
    45  H    7.049691   6.342683   8.501564   8.359554   2.079176
    46  H    6.090243   5.182925   7.245934   7.046108   2.080152
    47  H    7.060716   4.284826   5.870056   5.323651   3.186267
                   21         22         23         24         25
    21  C    0.000000
    22  C    1.525006   0.000000
    23  H    2.174552   1.085567   0.000000
    24  H    2.143689   1.084065   1.754818   0.000000
    25  H    2.184647   1.087444   1.764511   1.741368   0.000000
    26  C    1.524426   2.526550   3.477743   2.778873   2.775301
    27  H    1.085431   2.124043   2.496105   2.418930   3.050009
    28  H    2.142884   2.724576   3.737848   2.534273   3.031895
    29  H    2.178240   3.478915   4.324083   3.747132   3.804159
    30  H    2.181655   2.830336   3.815724   3.204315   2.644608
    31  H    2.148449   2.726509   2.470443   3.668157   3.231958
    32  Cu   5.365864   6.507689   7.045588   7.283055   6.355699
    33  Cl   4.732512   5.453575   6.118653   6.188558   4.967966
    34  O    6.062813   6.986392   7.265023   7.937829   6.761155
    35  O    5.154537   6.453032   7.185307   6.976460   6.450773
    36  H    4.842962   6.042127   6.873493   6.476609   5.974845
    37  H    4.984995   6.393879   7.087930   6.868005   6.551736
    38  H    5.963846   6.701252   6.941962   7.686098   6.361257
    39  H    6.180755   7.138246   7.298905   8.118878   7.023602
    40  N    2.523228   3.023272   3.267130   4.050943   2.835299
    41  C    2.543393   3.884814   4.137554   4.669094   4.299198
    42  O    2.932041   4.308872   4.462364   4.910323   4.977916
    43  O    3.470289   4.773653   5.108029   5.590808   4.982934
    44  H    2.884419   3.539655   4.020881   4.455504   3.217035
    45  H    2.677231   2.624814   2.817339   3.655563   2.171108
    46  H    3.396300   3.868246   3.901443   4.932137   3.695031
    47  H    3.802252   5.229983   5.420646   5.800222   5.864681
                   26         27         28         29         30
    26  C    0.000000
    27  H    2.131156   0.000000
    28  H    1.084268   2.469065   0.000000
    29  H    1.085673   2.465816   1.749221   0.000000
    30  H    1.086400   3.054371   1.748325   1.760212   0.000000
    31  H    3.476060   2.377387   4.274426   3.790222   3.852384
    32  Cu   4.886250   5.950133   5.853254   4.362934   4.509568
    33  Cl   4.112900   5.626899   4.981424   4.062382   3.299933
    34  O    6.031149   6.694453   7.089350   5.734129   5.622435
    35  O    4.244426   5.563670   4.982354   3.431777   4.062986
    36  H    3.725628   5.327614   4.356959   3.002334   3.442274
    37  H    4.153093   5.211702   4.848569   3.191633   4.220153
    38  H    6.010432   6.698393   7.060749   5.883924   5.498864
    39  H    6.336193   6.702451   7.414107   6.011291   6.064719
    40  N    3.111187   3.396579   4.087999   3.501339   2.859477
    41  C    3.032306   2.709631   4.010973   2.715182   3.431774
    42  O    3.517943   2.575213   4.285267   3.064831   4.216596
    43  O    3.589970   3.803223   4.629608   3.118917   3.715331
    44  H    2.940743   3.818170   3.950678   3.202819   2.431519
    45  H    3.342040   3.637177   4.157970   3.989890   2.981673
    46  H    4.070737   4.140566   5.072522   4.338983   3.831329
    47  H    4.155144   3.439744   4.907857   3.494207   4.817473
                   31         32         33         34         35
    31  H    0.000000
    32  Cu   5.349800   0.000000
    33  Cl   5.137065   2.282735   0.000000
    34  O    5.348252   2.040565   3.126853   0.000000
    35  O    5.804991   2.036499   3.114063   4.056681   0.000000
    36  H    5.809002   2.591068   2.895270   4.575194   0.955913
    37  H    5.631840   2.631512   3.866022   4.517484   0.955957
    38  H    5.204095   2.618657   2.947105   0.955500   4.596604
    39  H    5.179728   2.647007   3.932860   0.955510   4.535354
    40  N    2.077683   4.039272   3.249005   4.042274   4.799432
    41  C    2.112463   3.705353   4.167168   4.227090   3.907915
    42  O    2.575387   4.697736   5.382799   5.308402   4.552602
    43  O    3.070943   2.573383   3.467182   3.166576   3.097509
    44  H    2.962573   3.274558   2.241408   3.580707   4.008126
    45  H    2.440719   4.883233   3.697971   4.818461   5.598626
    46  H    2.313882   4.013656   3.523502   3.524496   5.143366
    47  H    3.464858   4.570261   5.637805   5.272646   4.325897
                   36         37         38         39         40
    36  H    0.000000
    37  H    1.542184   0.000000
    38  H    4.959439   5.118805   0.000000
    39  H    5.139192   4.826793   1.543972   0.000000
    40  N    4.696403   4.969656   3.701289   4.207979   0.000000
    41  C    4.093299   3.618680   4.429067   4.113086   2.419121
    42  O    4.779978   4.006546   5.613279   5.068635   3.589733
    43  O    3.468729   2.954080   3.516984   3.119075   2.660729
    44  H    3.846350   4.323223   3.281769   3.955396   1.028647
    45  H    5.372662   5.817641   4.331521   5.034541   1.013724
    46  H    5.199801   5.332184   3.115526   3.553430   1.013894
    47  H    4.707866   3.662088   5.730001   4.979649   4.287830
                   41         42         43         44         45
    41  C    0.000000
    42  O    1.309363   0.000000
    43  O    1.198507   2.222318   0.000000
    44  H    2.623561   3.886309   2.501973   0.000000
    45  H    3.317189   4.379823   3.664693   1.652186   0.000000
    46  H    2.682582   3.851443   2.719375   1.634757   1.627902
    47  H    1.873661   0.960346   2.327348   4.446071   5.158924
                   46         47
    46  H    0.000000
    47  H    4.455253   0.000000
 Stoichiometry    C10H27ClCuN2O6(2+,2)
 Framework group  C1[X(C10H27ClCuN2O6)]
 Deg. of freedom   135
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 5.00D-03
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        4.648323    1.280171    1.549815
      2          6           0        4.022185   -0.055999    1.167513
      3          1           0        3.942355    2.101629    1.498974
      4          1           0        5.494331    1.519949    0.912300
      5          1           0        5.006869    1.221816    2.571973
      6          6           0        5.006320   -1.189094    1.447975
      7          1           0        5.921484   -1.049090    0.878800
      8          1           0        4.610385   -2.170207    1.206570
      9          1           0        5.263711   -1.196184    2.501754
     10          6           0        3.554666   -0.131697   -0.307830
     11          1           0        3.133535   -0.201713    1.777105
     12          6           0        2.802500    1.108198   -0.730356
     13          7           0        2.646175   -1.262468   -0.500835
     14          1           0        4.430710   -0.199500   -0.946339
     15          1           0        2.827317   -1.988314    0.171069
     16          1           0        2.772125   -1.675789   -1.410811
     17          8           0        1.585958    1.177525   -0.743366
     18          8           0        3.548558    2.106123   -1.091830
     19          1           0        3.009121    2.865835   -1.328407
     20          6           0       -3.851345    0.649859   -0.391898
     21          6           0       -4.583372    0.430044    0.942872
     22          6           0       -5.882412   -0.342209    0.738516
     23          1           0       -6.489984    0.095007   -0.047713
     24          1           0       -6.459215   -0.323467    1.656200
     25          1           0       -5.709350   -1.389214    0.501103
     26          6           0       -3.706027   -0.206738    2.014624
     27          1           0       -4.842719    1.433239    1.266135
     28          1           0       -4.271730   -0.294044    2.935491
     29          1           0       -2.825811    0.391535    2.229039
     30          1           0       -3.379941   -1.205922    1.739735
     31          1           0       -4.515438    1.168182   -1.073652
     32         29           0        0.518843   -0.519792   -0.420107
     33         17           0       -0.862480   -2.306554   -0.087983
     34          8           0        0.327814   -0.636508   -2.448355
     35          8           0        0.511267   -0.050659    1.561606
     36          1           0       -0.006308   -0.633806    2.114622
     37          1           0        0.306364    0.847037    1.818529
     38          1           0       -0.268188   -1.299057   -2.793015
     39          1           0        0.203159    0.161892   -2.958275
     40          7           0       -3.468167   -0.626192   -1.058968
     41          6           0       -2.596092    1.479509   -0.248007
     42          8           0       -2.862681    2.682859    0.193931
     43          8           0       -1.498259    1.075729   -0.509050
     44          1           0       -2.695742   -1.119502   -0.591936
     45          1           0       -4.258744   -1.258744   -1.108999
     46          1           0       -3.165103   -0.459702   -2.012076
     47          1           0       -2.053256    3.191329    0.286413
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.4914735      0.1370254      0.1305653
 Leave Link  202 at Fri Apr  2 18:58:44 2021, MaxMem=  4294967296 cpu:         0.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l301.exe)
 Standard basis: 6-311++G(d,p) (5D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   699 symmetry adapted cartesian basis functions of A   symmetry.
 There are   673 symmetry adapted basis functions of A   symmetry.
   673 basis functions,  1038 primitive gaussians,   699 cartesian basis functions
    97 alpha electrons       96 beta electrons
       nuclear repulsion energy      2592.4506669255 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   47 NActive=   47 NUniq=   47 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   47.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      47
 GePol: Total number of spheres                      =      47
 GePol: Number of exposed spheres                    =      47 (100.00%)
 GePol: Number of points                             =    3219
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.16D-11
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     221
 GePol: Fraction of low-weight points (<1% of avg)   =       6.87%
 GePol: Cavity surface area                          =    418.857 Ang**2
 GePol: Cavity volume                                =    460.679 Ang**3
 Leave Link  301 at Fri Apr  2 18:58:44 2021, MaxMem=  4294967296 cpu:         0.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   673 RedAO= T EigKep=  2.63D-06  NBF=   673
 NBsUse=   673 1.00D-06 EigRej= -1.00D+00 NBFU=   673
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   682   682   682   682   682 MxSgAt=    47 MxSgA2=    47.
 Leave Link  302 at Fri Apr  2 18:58:47 2021, MaxMem=  4294967296 cpu:        36.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Fri Apr  2 18:58:47 2021, MaxMem=  4294967296 cpu:         4.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-14500.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999999    0.001576   -0.000083   -0.000101 Ang=   0.18 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7522 S= 0.5011
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 3.37D+05 ExpMxC= 1.14D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -3059.11837987173    
 Leave Link  401 at Fri Apr  2 18:58:55 2021, MaxMem=  4294967296 cpu:       126.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=     1500776 IEndB=     1500776 NGot=  4294967296 MDV=  4293972461
 LenX=  4293972461 LenY=  4293483161
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 790000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    31085883.
 Iteration    1 A*A^-1 deviation from unit magnitude is 7.33D-15 for   3217.
 Iteration    1 A*A^-1 deviation from orthogonality  is 2.96D-15 for   2910    228.
 Iteration    1 A^-1*A deviation from unit magnitude is 7.55D-15 for   3217.
 Iteration    1 A^-1*A deviation from orthogonality  is 3.90D-11 for   2514   2508.
 E= -3058.39263589459    
 DIIS: error= 1.32D-04 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -3058.39263589459     IErMin= 1 ErrMin= 1.32D-04
 ErrMax= 1.32D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.63D-04 BMatP= 2.63D-04
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.32D-03
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.471 Goal=   None    Shift=    0.000
 Gap=     0.469 Goal=   None    Shift=    0.000
 RMSDP=1.69D-04 MaxDP=3.14D-02              OVMax= 1.33D-03

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  1.68D-04    CP:  1.00D+00
 E= -3058.39272933087     Delta-E=       -0.000093436285 Rises=F Damp=F
 DIIS: error= 3.23D-05 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -3058.39272933087     IErMin= 2 ErrMin= 3.23D-05
 ErrMax= 3.23D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.07D-06 BMatP= 2.63D-04
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.986D-01 0.110D+01
 Coeff:     -0.986D-01 0.110D+01
 Gap=     0.351 Goal=   None    Shift=    0.000
 Gap=     0.309 Goal=   None    Shift=    0.000
 RMSDP=2.06D-05 MaxDP=4.09D-03 DE=-9.34D-05 OVMax= 4.53D-04

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  1.45D-05    CP:  1.00D+00  1.06D+00
 E= -3058.39273207086     Delta-E=       -0.000002739987 Rises=F Damp=F
 DIIS: error= 3.31D-05 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -3058.39273207086     IErMin= 2 ErrMin= 3.23D-05
 ErrMax= 3.31D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.58D-06 BMatP= 8.07D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.671D-01 0.547D+00 0.520D+00
 Coeff:     -0.671D-01 0.547D+00 0.520D+00
 Gap=     0.352 Goal=   None    Shift=    0.000
 Gap=     0.309 Goal=   None    Shift=    0.000
 RMSDP=9.48D-06 MaxDP=3.29D-03 DE=-2.74D-06 OVMax= 2.09D-04

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  6.72D-06    CP:  1.00D+00  1.06D+00  8.08D-01
 E= -3058.39273304272     Delta-E=       -0.000000971860 Rises=F Damp=F
 DIIS: error= 1.71D-05 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -3058.39273304272     IErMin= 4 ErrMin= 1.71D-05
 ErrMax= 1.71D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.03D-07 BMatP= 5.58D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.223D-02-0.302D-01 0.144D+00 0.888D+00
 Coeff:     -0.223D-02-0.302D-01 0.144D+00 0.888D+00
 Gap=     0.352 Goal=   None    Shift=    0.000
 Gap=     0.309 Goal=   None    Shift=    0.000
 RMSDP=1.81D-06 MaxDP=4.09D-04 DE=-9.72D-07 OVMax= 1.49D-04

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  1.30D-06    CP:  1.00D+00  1.06D+00  8.69D-01  9.89D-01
 E= -3058.39273317579     Delta-E=       -0.000000133075 Rises=F Damp=F
 DIIS: error= 1.45D-05 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -3058.39273317579     IErMin= 5 ErrMin= 1.45D-05
 ErrMax= 1.45D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.75D-08 BMatP= 3.03D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.385D-02-0.550D-01 0.273D-01 0.407D+00 0.617D+00
 Coeff:      0.385D-02-0.550D-01 0.273D-01 0.407D+00 0.617D+00
 Gap=     0.352 Goal=   None    Shift=    0.000
 Gap=     0.309 Goal=   None    Shift=    0.000
 RMSDP=1.13D-06 MaxDP=3.07D-04 DE=-1.33D-07 OVMax= 9.66D-05

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  8.06D-07    CP:  1.00D+00  1.06D+00  8.93D-01  9.09D-01  1.07D+00
 E= -3058.39273322914     Delta-E=       -0.000000053352 Rises=F Damp=F
 DIIS: error= 1.41D-05 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -3058.39273322914     IErMin= 6 ErrMin= 1.41D-05
 ErrMax= 1.41D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.83D-08 BMatP= 8.75D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.860D-03 0.157D-02-0.321D-01-0.176D+00 0.426D-01 0.116D+01
 Coeff:      0.860D-03 0.157D-02-0.321D-01-0.176D+00 0.426D-01 0.116D+01
 Gap=     0.352 Goal=   None    Shift=    0.000
 Gap=     0.309 Goal=   None    Shift=    0.000
 RMSDP=5.58D-07 MaxDP=6.71D-05 DE=-5.34D-08 OVMax= 1.76D-04

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  4.51D-07    CP:  1.00D+00  1.06D+00  8.96D-01  9.28D-01  1.15D+00
                    CP:  1.33D+00
 E= -3058.39273330275     Delta-E=       -0.000000073601 Rises=F Damp=F
 DIIS: error= 1.26D-05 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -3058.39273330275     IErMin= 7 ErrMin= 1.26D-05
 ErrMax= 1.26D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.97D-08 BMatP= 3.83D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.251D-02 0.386D-01-0.225D-01-0.300D+00-0.423D+00 0.129D+00
 Coeff-Com:  0.158D+01
 Coeff:     -0.251D-02 0.386D-01-0.225D-01-0.300D+00-0.423D+00 0.129D+00
 Coeff:      0.158D+01
 Gap=     0.352 Goal=   None    Shift=    0.000
 Gap=     0.309 Goal=   None    Shift=    0.000
 RMSDP=7.62D-07 MaxDP=1.03D-04 DE=-7.36D-08 OVMax= 3.08D-04

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  4.10D-07    CP:  1.00D+00  1.06D+00  8.94D-01  9.06D-01  1.34D+00
                    CP:  1.82D+00  1.85D+00
 E= -3058.39273341009     Delta-E=       -0.000000107343 Rises=F Damp=F
 DIIS: error= 1.01D-05 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -3058.39273341009     IErMin= 8 ErrMin= 1.01D-05
 ErrMax= 1.01D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.10D-08 BMatP= 2.97D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.235D-02 0.204D-01 0.234D-01 0.293D-01-0.294D+00-0.127D+01
 Coeff-Com:  0.929D+00 0.157D+01
 Coeff:     -0.235D-02 0.204D-01 0.234D-01 0.293D-01-0.294D+00-0.127D+01
 Coeff:      0.929D+00 0.157D+01
 Gap=     0.352 Goal=   None    Shift=    0.000
 Gap=     0.309 Goal=   None    Shift=    0.000
 RMSDP=1.07D-06 MaxDP=1.31D-04 DE=-1.07D-07 OVMax= 5.04D-04

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  3.94D-07    CP:  1.00D+00  1.06D+00  8.89D-01  9.06D-01  1.52D+00
                    CP:  2.13D+00  3.00D+00  2.63D+00
 E= -3058.39273353514     Delta-E=       -0.000000125047 Rises=F Damp=F
 DIIS: error= 5.86D-06 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -3058.39273353514     IErMin= 9 ErrMin= 5.86D-06
 ErrMax= 5.86D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.14D-08 BMatP= 2.10D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.373D-03-0.177D-01 0.346D-01 0.267D+00 0.149D+00-0.102D+01
 Coeff-Com: -0.671D+00 0.115D+01 0.111D+01
 Coeff:      0.373D-03-0.177D-01 0.346D-01 0.267D+00 0.149D+00-0.102D+01
 Coeff:     -0.671D+00 0.115D+01 0.111D+01
 Gap=     0.352 Goal=   None    Shift=    0.000
 Gap=     0.309 Goal=   None    Shift=    0.000
 RMSDP=1.04D-06 MaxDP=1.24D-04 DE=-1.25D-07 OVMax= 4.82D-04

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  7.81D-07    CP:  1.00D+00  1.06D+00  8.85D-01  9.37D-01  1.54D+00
                    CP:  2.25D+00  3.00D+00  3.00D+00  2.19D+00
 E= -3058.39273359695     Delta-E=       -0.000000061811 Rises=F Damp=F
 DIIS: error= 2.42D-06 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -3058.39273359695     IErMin=10 ErrMin= 2.42D-06
 ErrMax= 2.42D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.85D-09 BMatP= 1.14D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.123D-02-0.189D-01 0.858D-02 0.130D+00 0.192D+00-0.151D-01
 Coeff-Com: -0.709D+00-0.472D-01 0.559D+00 0.900D+00
 Coeff:      0.123D-02-0.189D-01 0.858D-02 0.130D+00 0.192D+00-0.151D-01
 Coeff:     -0.709D+00-0.472D-01 0.559D+00 0.900D+00
 Gap=     0.352 Goal=   None    Shift=    0.000
 Gap=     0.309 Goal=   None    Shift=    0.000
 RMSDP=4.96D-07 MaxDP=5.90D-05 DE=-6.18D-08 OVMax= 2.20D-04

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  1.75D-07    CP:  1.00D+00  1.06D+00  8.86D-01  9.39D-01  1.55D+00
                    CP:  2.31D+00  3.00D+00  3.00D+00  2.73D+00  1.50D+00
 E= -3058.39273360661     Delta-E=       -0.000000009668 Rises=F Damp=F
 DIIS: error= 9.87D-07 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -3058.39273360661     IErMin=11 ErrMin= 9.87D-07
 ErrMax= 9.87D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.92D-10 BMatP= 2.85D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.371D-03-0.401D-02-0.171D-02 0.750D-02 0.430D-01 0.126D+00
 Coeff-Com: -0.143D+00-0.162D+00 0.323D-01 0.293D+00 0.808D+00
 Coeff:      0.371D-03-0.401D-02-0.171D-02 0.750D-02 0.430D-01 0.126D+00
 Coeff:     -0.143D+00-0.162D+00 0.323D-01 0.293D+00 0.808D+00
 Gap=     0.352 Goal=   None    Shift=    0.000
 Gap=     0.309 Goal=   None    Shift=    0.000
 RMSDP=1.03D-07 MaxDP=1.76D-05 DE=-9.67D-09 OVMax= 3.52D-05

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  5.60D-08    CP:  1.00D+00  1.06D+00  8.86D-01  9.35D-01  1.58D+00
                    CP:  2.33D+00  3.00D+00  3.00D+00  2.85D+00  1.55D+00
                    CP:  1.24D+00
 E= -3058.39273360751     Delta-E=       -0.000000000895 Rises=F Damp=F
 DIIS: error= 7.66D-07 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -3058.39273360751     IErMin=12 ErrMin= 7.66D-07
 ErrMax= 7.66D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.90D-10 BMatP= 4.92D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.123D-03 0.267D-02-0.279D-02-0.271D-01-0.261D-01 0.621D-01
 Coeff-Com:  0.104D+00-0.650D-01-0.120D+00-0.751D-01 0.384D+00 0.763D+00
 Coeff:     -0.123D-03 0.267D-02-0.279D-02-0.271D-01-0.261D-01 0.621D-01
 Coeff:      0.104D+00-0.650D-01-0.120D+00-0.751D-01 0.384D+00 0.763D+00
 Gap=     0.352 Goal=   None    Shift=    0.000
 Gap=     0.309 Goal=   None    Shift=    0.000
 RMSDP=4.17D-08 MaxDP=5.60D-06 DE=-8.95D-10 OVMax= 1.13D-05

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  2.71D-08    CP:  1.00D+00  1.06D+00  8.86D-01  9.36D-01  1.58D+00
                    CP:  2.33D+00  3.00D+00  3.00D+00  2.88D+00  1.57D+00
                    CP:  1.32D+00  1.32D+00
 E= -3058.39273360765     Delta-E=       -0.000000000142 Rises=F Damp=F
 DIIS: error= 6.52D-07 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -3058.39273360765     IErMin=13 ErrMin= 6.52D-07
 ErrMax= 6.52D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.98D-10 BMatP= 2.90D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.129D-03 0.164D-02 0.433D-04-0.621D-02-0.176D-01-0.285D-01
 Coeff-Com:  0.589D-01 0.399D-01-0.285D-01-0.100D+00-0.190D+00 0.139D+00
 Coeff-Com:  0.113D+01
 Coeff:     -0.129D-03 0.164D-02 0.433D-04-0.621D-02-0.176D-01-0.285D-01
 Coeff:      0.589D-01 0.399D-01-0.285D-01-0.100D+00-0.190D+00 0.139D+00
 Coeff:      0.113D+01
 Gap=     0.352 Goal=   None    Shift=    0.000
 Gap=     0.309 Goal=   None    Shift=    0.000
 RMSDP=4.51D-08 MaxDP=8.34D-06 DE=-1.42D-10 OVMax= 1.27D-05

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  2.56D-08    CP:  1.00D+00  1.06D+00  8.87D-01  9.34D-01  1.57D+00
                    CP:  2.34D+00  3.00D+00  3.00D+00  2.90D+00  1.58D+00
                    CP:  1.36D+00  1.64D+00  1.68D+00
 E= -3058.39273360816     Delta-E=       -0.000000000511 Rises=F Damp=F
 DIIS: error= 6.03D-07 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -3058.39273360816     IErMin=14 ErrMin= 6.03D-07
 ErrMax= 6.03D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.62D-10 BMatP= 1.98D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.173D-03-0.417D-02 0.477D-02 0.450D-01 0.397D-01-0.110D+00
 Coeff-Com: -0.169D+00 0.125D+00 0.195D+00 0.115D+00-0.743D+00-0.129D+01
 Coeff-Com:  0.257D+00 0.253D+01
 Coeff:      0.173D-03-0.417D-02 0.477D-02 0.450D-01 0.397D-01-0.110D+00
 Coeff:     -0.169D+00 0.125D+00 0.195D+00 0.115D+00-0.743D+00-0.129D+01
 Coeff:      0.257D+00 0.253D+01
 Gap=     0.352 Goal=   None    Shift=    0.000
 Gap=     0.309 Goal=   None    Shift=    0.000
 RMSDP=1.21D-07 MaxDP=1.38D-05 DE=-5.11D-10 OVMax= 4.47D-05

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  5.19D-08    CP:  1.00D+00  1.06D+00  8.86D-01  9.33D-01  1.57D+00
                    CP:  2.37D+00  3.00D+00  3.00D+00  2.92D+00  1.61D+00
                    CP:  1.42D+00  2.39D+00  3.00D+00  3.00D+00
 E= -3058.39273360930     Delta-E=       -0.000000001137 Rises=F Damp=F
 DIIS: error= 4.42D-07 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -3058.39273360930     IErMin=15 ErrMin= 4.42D-07
 ErrMax= 4.42D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.18D-11 BMatP= 1.62D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.202D-03-0.320D-02 0.152D-02 0.208D-01 0.321D-01 0.180D-02
 Coeff-Com: -0.120D+00-0.679D-02 0.824D-01 0.162D+00-0.204D-01-0.546D+00
 Coeff-Com: -0.126D+01 0.816D+00 0.184D+01
 Coeff:      0.202D-03-0.320D-02 0.152D-02 0.208D-01 0.321D-01 0.180D-02
 Coeff:     -0.120D+00-0.679D-02 0.824D-01 0.162D+00-0.204D-01-0.546D+00
 Coeff:     -0.126D+01 0.816D+00 0.184D+01
 Gap=     0.352 Goal=   None    Shift=    0.000
 Gap=     0.309 Goal=   None    Shift=    0.000
 RMSDP=1.63D-07 MaxDP=1.93D-05 DE=-1.14D-09 OVMax= 6.10D-05

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  6.93D-08    CP:  1.00D+00  1.06D+00  8.86D-01  9.32D-01  1.57D+00
                    CP:  2.40D+00  3.00D+00  3.00D+00  2.94D+00  1.64D+00
                    CP:  1.50D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
 E= -3058.39273361032     Delta-E=       -0.000000001017 Rises=F Damp=F
 DIIS: error= 2.11D-07 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -3058.39273361032     IErMin=16 ErrMin= 2.11D-07
 ErrMax= 2.11D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.92D-11 BMatP= 8.18D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.250D-04 0.798D-03-0.109D-02-0.996D-02-0.739D-02 0.312D-01
 Coeff-Com:  0.329D-01-0.375D-01-0.433D-01-0.113D-01 0.209D+00 0.293D+00
 Coeff-Com: -0.229D+00-0.618D+00 0.232D+00 0.116D+01
 Coeff:     -0.250D-04 0.798D-03-0.109D-02-0.996D-02-0.739D-02 0.312D-01
 Coeff:      0.329D-01-0.375D-01-0.433D-01-0.113D-01 0.209D+00 0.293D+00
 Coeff:     -0.229D+00-0.618D+00 0.232D+00 0.116D+01
 Gap=     0.352 Goal=   None    Shift=    0.000
 Gap=     0.309 Goal=   None    Shift=    0.000
 RMSDP=5.65D-08 MaxDP=6.57D-06 DE=-1.02D-09 OVMax= 1.79D-05

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  3.97D-08    CP:  1.00D+00  1.06D+00  8.85D-01  9.34D-01  1.56D+00
                    CP:  2.40D+00  3.00D+00  3.00D+00  2.95D+00  1.66D+00
                    CP:  1.52D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.51D+00
 E= -3058.39273361046     Delta-E=       -0.000000000140 Rises=F Damp=F
 DIIS: error= 1.82D-07 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -3058.39273361046     IErMin=17 ErrMin= 1.82D-07
 ErrMax= 1.82D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.14D-11 BMatP= 1.92D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.328D-04 0.619D-03-0.475D-03-0.511D-02-0.612D-02 0.700D-02
 Coeff-Com:  0.235D-01-0.708D-02-0.219D-01-0.237D-01 0.491D-01 0.147D+00
 Coeff-Com:  0.112D+00-0.249D+00-0.198D+00 0.265D+00 0.907D+00
 Coeff:     -0.328D-04 0.619D-03-0.475D-03-0.511D-02-0.612D-02 0.700D-02
 Coeff:      0.235D-01-0.708D-02-0.219D-01-0.237D-01 0.491D-01 0.147D+00
 Coeff:      0.112D+00-0.249D+00-0.198D+00 0.265D+00 0.907D+00
 Gap=     0.352 Goal=   None    Shift=    0.000
 Gap=     0.309 Goal=   None    Shift=    0.000
 RMSDP=1.44D-08 MaxDP=2.71D-06 DE=-1.40D-10 OVMax= 3.21D-06

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  5.99D-09    CP:  1.00D+00  1.06D+00  8.85D-01  9.33D-01  1.56D+00
                    CP:  2.41D+00  3.00D+00  3.00D+00  2.94D+00  1.66D+00
                    CP:  1.52D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.60D+00  1.21D+00
 E= -3058.39273361047     Delta-E=       -0.000000000015 Rises=F Damp=F
 DIIS: error= 1.82D-07 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -3058.39273361047     IErMin=18 ErrMin= 1.82D-07
 ErrMax= 1.82D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.43D-12 BMatP= 1.14D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.365D-04-0.100D-02 0.122D-02 0.116D-01 0.910D-02-0.328D-01
 Coeff-Com: -0.407D-01 0.411D-01 0.471D-01 0.206D-01-0.228D+00-0.324D+00
 Coeff-Com:  0.180D+00 0.700D+00-0.179D+00-0.123D+01-0.299D+00 0.232D+01
 Coeff:      0.365D-04-0.100D-02 0.122D-02 0.116D-01 0.910D-02-0.328D-01
 Coeff:     -0.407D-01 0.411D-01 0.471D-01 0.206D-01-0.228D+00-0.324D+00
 Coeff:      0.180D+00 0.700D+00-0.179D+00-0.123D+01-0.299D+00 0.232D+01
 Gap=     0.352 Goal=   None    Shift=    0.000
 Gap=     0.309 Goal=   None    Shift=    0.000
 RMSDP=2.38D-08 MaxDP=2.89D-06 DE=-1.55D-11 OVMax= 6.83D-06

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  1.07D-08    CP:  1.00D+00  1.06D+00  8.85D-01  9.34D-01  1.56D+00
                    CP:  2.41D+00  3.00D+00  3.00D+00  2.94D+00  1.66D+00
                    CP:  1.52D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.74D+00  1.54D+00  2.84D+00
 E= -3058.39273361060     Delta-E=       -0.000000000125 Rises=F Damp=F
 DIIS: error= 1.52D-07 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=19 EnMin= -3058.39273361060     IErMin=19 ErrMin= 1.52D-07
 ErrMax= 1.52D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.21D-12 BMatP= 9.43D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.418D-04-0.802D-03 0.694D-03 0.698D-02 0.744D-02-0.100D-01
 Coeff-Com: -0.292D-01 0.100D-01 0.271D-01 0.293D-01-0.674D-01-0.184D+00
 Coeff-Com: -0.126D+00 0.318D+00 0.226D+00-0.336D+00-0.112D+01 0.257D-01
 Coeff-Com:  0.222D+01
 Coeff:      0.418D-04-0.802D-03 0.694D-03 0.698D-02 0.744D-02-0.100D-01
 Coeff:     -0.292D-01 0.100D-01 0.271D-01 0.293D-01-0.674D-01-0.184D+00
 Coeff:     -0.126D+00 0.318D+00 0.226D+00-0.336D+00-0.112D+01 0.257D-01
 Coeff:      0.222D+01
 Gap=     0.352 Goal=   None    Shift=    0.000
 Gap=     0.309 Goal=   None    Shift=    0.000
 RMSDP=3.64D-08 MaxDP=4.59D-06 DE=-1.25D-10 OVMax= 1.12D-05

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  2.03D-08    CP:  1.00D+00  1.06D+00  8.85D-01  9.35D-01  1.56D+00
                    CP:  2.42D+00  3.00D+00  3.00D+00  2.94D+00  1.67D+00
                    CP:  1.52D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.98D+00  1.98D+00  3.00D+00  2.44D+00
 E= -3058.39273361063     Delta-E=       -0.000000000034 Rises=F Damp=F
 DIIS: error= 8.86D-08 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -3058.39273361063     IErMin=20 ErrMin= 8.86D-08
 ErrMax= 8.86D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.95D-12 BMatP= 6.21D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.138D-05 0.256D-03-0.467D-03-0.429D-02-0.238D-02 0.176D-01
 Coeff-Com:  0.133D-01-0.245D-01-0.182D-01 0.110D-02 0.128D+00 0.132D+00
 Coeff-Com: -0.208D+00-0.329D+00 0.264D+00 0.717D+00-0.435D+00-0.173D+01
 Coeff-Com:  0.131D+01 0.117D+01
 Coeff:     -0.138D-05 0.256D-03-0.467D-03-0.429D-02-0.238D-02 0.176D-01
 Coeff:      0.133D-01-0.245D-01-0.182D-01 0.110D-02 0.128D+00 0.132D+00
 Coeff:     -0.208D+00-0.329D+00 0.264D+00 0.717D+00-0.435D+00-0.173D+01
 Coeff:      0.131D+01 0.117D+01
 Gap=     0.352 Goal=   None    Shift=    0.000
 Gap=     0.309 Goal=   None    Shift=    0.000
 RMSDP=3.11D-08 MaxDP=3.83D-06 DE=-3.37D-11 OVMax= 9.42D-06

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -3058.39273361075     Delta-E=       -0.000000000121 Rises=F Damp=F
 DIIS: error= 3.28D-08 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -3058.39273361075     IErMin=20 ErrMin= 3.28D-08
 ErrMax= 3.28D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.87D-13 BMatP= 2.95D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.132D-03-0.237D-03-0.174D-02-0.141D-02 0.389D-02 0.665D-02
 Coeff-Com: -0.457D-02-0.690D-02-0.616D-02 0.264D-01 0.562D-01 0.121D-01
 Coeff-Com: -0.100D+00-0.420D-01 0.142D+00 0.305D+00-0.126D+00-0.605D+00
 Coeff-Com:  0.940D-01 0.125D+01
 Coeff:      0.132D-03-0.237D-03-0.174D-02-0.141D-02 0.389D-02 0.665D-02
 Coeff:     -0.457D-02-0.690D-02-0.616D-02 0.264D-01 0.562D-01 0.121D-01
 Coeff:     -0.100D+00-0.420D-01 0.142D+00 0.305D+00-0.126D+00-0.605D+00
 Coeff:      0.940D-01 0.125D+01
 Gap=     0.352 Goal=   None    Shift=    0.000
 Gap=     0.309 Goal=   None    Shift=    0.000
 RMSDP=1.66D-08 MaxDP=2.98D-06 DE=-1.21D-10 OVMax= 3.59D-06

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  1.50D-08    CP:  1.00D+00
 E= -3058.39273361069     Delta-E=        0.000000000064 Rises=F Damp=F
 DIIS: error= 9.41D-09 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -3058.39273361075     IErMin=20 ErrMin= 9.41D-09
 ErrMax= 9.41D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.34D-13 BMatP= 5.87D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.352D-04 0.334D-03-0.431D-04-0.266D-02-0.764D-03 0.435D-02
 Coeff-Com:  0.155D-02-0.191D-02-0.228D-01-0.171D-01 0.512D-01 0.518D-01
 Coeff-Com: -0.663D-01-0.144D+00 0.132D+00 0.387D+00-0.337D+00-0.294D+00
 Coeff-Com: -0.619D-02 0.126D+01
 Coeff:      0.352D-04 0.334D-03-0.431D-04-0.266D-02-0.764D-03 0.435D-02
 Coeff:      0.155D-02-0.191D-02-0.228D-01-0.171D-01 0.512D-01 0.518D-01
 Coeff:     -0.663D-01-0.144D+00 0.132D+00 0.387D+00-0.337D+00-0.294D+00
 Coeff:     -0.619D-02 0.126D+01
 Gap=     0.352 Goal=   None    Shift=    0.000
 Gap=     0.309 Goal=   None    Shift=    0.000
 RMSDP=5.01D-09 MaxDP=1.12D-06 DE= 6.37D-11 OVMax= 1.07D-06

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  3.03D-09    CP:  1.00D+00  1.26D+00
 E= -3058.39273361060     Delta-E=        0.000000000083 Rises=F Damp=F
 DIIS: error= 3.76D-09 at cycle  23 NSaved=  20.
 NSaved=20 IEnMin=18 EnMin= -3058.39273361075     IErMin=20 ErrMin= 3.76D-09
 ErrMax= 3.76D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.30D-14 BMatP= 1.34D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.213D-04-0.101D-04 0.475D-04-0.324D-03 0.370D-03 0.643D-04
 Coeff-Com:  0.469D-03-0.312D-02-0.534D-02 0.317D-02 0.115D-01-0.462D-03
 Coeff-Com: -0.321D-01-0.340D-01 0.633D-01 0.682D-01-0.666D-01-0.264D+00
 Coeff-Com:  0.258D+00 0.100D+01
 Coeff:     -0.213D-04-0.101D-04 0.475D-04-0.324D-03 0.370D-03 0.643D-04
 Coeff:      0.469D-03-0.312D-02-0.534D-02 0.317D-02 0.115D-01-0.462D-03
 Coeff:     -0.321D-01-0.340D-01 0.633D-01 0.682D-01-0.666D-01-0.264D+00
 Coeff:      0.258D+00 0.100D+01
 Gap=     0.352 Goal=   None    Shift=    0.000
 Gap=     0.309 Goal=   None    Shift=    0.000
 RMSDP=2.52D-09 MaxDP=5.73D-07 DE= 8.28D-11 OVMax= 2.82D-07

 Error on total polarization charges =  0.01357
 SCF Done:  E(UBHandHLYP) =  -3058.39273361     A.U. after   23 cycles
            NFock= 23  Conv=0.25D-08     -V/T= 2.0016
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7522 S= 0.5011
 <L.S>= 0.000000000000E+00
 KE= 3.053504859387D+03 PE=-1.239610541723D+04 EE= 3.691757157304D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7522,   after     0.7500
 Leave Link  502 at Fri Apr  2 19:14:03 2021, MaxMem=  4294967296 cpu:     14426.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   673
 NBasis=   673 NAE=    97 NBE=    96 NFC=     0 NFV=     0
 NROrb=    673 NOA=    97 NOB=    96 NVA=   576 NVB=   577

 **** Warning!!: The largest alpha MO coefficient is  0.12021326D+03


 **** Warning!!: The largest beta MO coefficient is  0.11099783D+03

 Leave Link  801 at Fri Apr  2 19:14:03 2021, MaxMem=  4294967296 cpu:         0.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1101.exe)
 Using compressed storage, NAtomX=    47.
 Will process     48 centers per pass.
 Leave Link 1101 at Fri Apr  2 19:14:05 2021, MaxMem=  4294967296 cpu:        35.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Fri Apr  2 19:14:06 2021, MaxMem=  4294967296 cpu:         1.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    47.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966816.
 G2DrvN: will do    48 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     234
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Fri Apr  2 19:35:35 2021, MaxMem=  4294967296 cpu:     20380.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=11111111111111111111111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294965476 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 790000000 NMat= 144 IRICut=     360 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=  144 NMatS0=    144 NMatT0=    0 NMatD0=  144 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are   144 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
    141 vectors produced by pass  0 Test12= 1.11D-13 1.00D-09 XBig12= 1.64D+02 1.55D+00.
 AX will form   141 AO Fock derivatives at one time.
    141 vectors produced by pass  1 Test12= 1.11D-13 1.00D-09 XBig12= 1.42D+01 5.66D-01.
    141 vectors produced by pass  2 Test12= 1.11D-13 1.00D-09 XBig12= 3.00D-01 7.14D-02.
    141 vectors produced by pass  3 Test12= 1.11D-13 1.00D-09 XBig12= 2.68D-03 3.57D-03.
    141 vectors produced by pass  4 Test12= 1.11D-13 1.00D-09 XBig12= 2.32D-05 4.78D-04.
    141 vectors produced by pass  5 Test12= 1.11D-13 1.00D-09 XBig12= 2.08D-07 2.67D-05.
    109 vectors produced by pass  6 Test12= 1.11D-13 1.00D-09 XBig12= 1.44D-09 2.36D-06.
     36 vectors produced by pass  7 Test12= 1.11D-13 1.00D-09 XBig12= 1.22D-11 1.78D-07.
      3 vectors produced by pass  8 Test12= 1.11D-13 1.00D-09 XBig12= 1.61D-13 2.11D-08.
      3 vectors produced by pass  9 Test12= 1.11D-13 1.00D-09 XBig12= 8.73D-15 4.51D-09.
      2 vectors produced by pass 10 Test12= 1.11D-13 1.00D-09 XBig12= 8.84D-16 1.59D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 1.24D-14
 Solved reduced A of dimension   999 with   144 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      229.12 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Fri Apr  2 21:58:54 2021, MaxMem=  4294967296 cpu:    137001.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     234
 Leave Link  701 at Fri Apr  2 21:59:20 2021, MaxMem=  4294967296 cpu:       413.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Fri Apr  2 21:59:21 2021, MaxMem=  4294967296 cpu:         0.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Fri Apr  2 22:12:39 2021, MaxMem=  4294967296 cpu:     12593.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l716.exe)
 Dipole        =-2.91060058D+00 1.72382507D+00-2.35377904D+00
 Polarizability= 2.48508181D+02 7.40553815D+00 2.30659555D+02
                 8.15868071D-01-2.12916153D+00 2.08193950D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000411    0.000005384   -0.000006743
      2        6           0.000000612    0.000003513   -0.000002564
      3        1          -0.000000269    0.000005903   -0.000008995
      4        1          -0.000000226    0.000003314   -0.000008391
      5        1           0.000001026    0.000008987   -0.000006878
      6        6           0.000001007    0.000005469    0.000001162
      7        1           0.000000482    0.000003515    0.000000565
      8        1           0.000001067    0.000003988    0.000003852
      9        1           0.000001591    0.000008646    0.000000942
     10        6          -0.000000531   -0.000001542   -0.000001942
     11        1           0.000000697    0.000005964   -0.000001318
     12        6           0.000000486   -0.000003467   -0.000001952
     13        7          -0.000000763   -0.000001169    0.000001956
     14        1          -0.000000643   -0.000002688   -0.000001592
     15        1           0.000000501    0.000001034    0.000006352
     16        1           0.000000179   -0.000003543    0.000002403
     17        8          -0.000001329   -0.000002513   -0.000006065
     18        8          -0.000001817   -0.000003768   -0.000008869
     19        1          -0.000001494   -0.000004548   -0.000010803
     20        6           0.000002008   -0.000002919   -0.000000061
     21        6          -0.000001110    0.000001920    0.000001420
     22        6          -0.000001011   -0.000000415    0.000007740
     23        1           0.000000338   -0.000002880    0.000002519
     24        1           0.000001126    0.000002958    0.000005136
     25        1           0.000002235    0.000001208    0.000004785
     26        6           0.000002514    0.000005545    0.000002062
     27        1           0.000000239    0.000001409   -0.000002072
     28        1           0.000001561    0.000007613    0.000003464
     29        1           0.000002961    0.000009491    0.000000070
     30        1           0.000000383    0.000009783    0.000005831
     31        1          -0.000002149   -0.000005757   -0.000000686
     32       29           0.000001383   -0.000003311    0.000003037
     33       17          -0.000000125   -0.000002770    0.000007442
     34        8          -0.000001772   -0.000009892    0.000001345
     35        8           0.000001115    0.000003404   -0.000001246
     36        1          -0.000001181    0.000007088    0.000001481
     37        1          -0.000000754    0.000001603    0.000000200
     38        1          -0.000001145   -0.000010324    0.000004220
     39        1          -0.000002513   -0.000009734   -0.000000643
     40        7          -0.000000338   -0.000008460    0.000008231
     41        6          -0.000002207    0.000000355   -0.000006095
     42        8          -0.000000640   -0.000000243   -0.000005501
     43        8           0.000001878   -0.000000216   -0.000002827
     44        1           0.000000666   -0.000010897    0.000006882
     45        1          -0.000000689   -0.000007515    0.000008285
     46        1          -0.000002558   -0.000010002    0.000004137
     47        1          -0.000001203    0.000000481   -0.000010278
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000010897 RMS     0.000004436
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 GSVD:  received Info=                   1 from GESDD.
 Leave Link  716 at Fri Apr  2 22:12:39 2021, MaxMem=  4294967296 cpu:         7.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.000031877 RMS     0.000005069
 Search for a local minimum.
 Step number   3 out of a maximum of  246
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .50695D-05 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Second derivative matrix not updated -- analytic derivatives used.
 DE= -6.10D-06 DEPred=-1.60D-06 R= 3.80D+00
 TightC=F SS=  1.41D+00  RLast= 2.45D-02 DXNew= 2.5227D-01 7.3404D-02
 Trust test= 3.80D+00 RLast= 2.45D-02 DXMaxT set to 1.50D-01
 ITU=  1 -1  0
     Eigenvalues ---    0.00044   0.00073   0.00179   0.00207   0.00242
     Eigenvalues ---    0.00260   0.00295   0.00312   0.00344   0.00394
     Eigenvalues ---    0.00414   0.00427   0.00555   0.00567   0.00640
     Eigenvalues ---    0.00910   0.01261   0.01549   0.01871   0.01934
     Eigenvalues ---    0.02043   0.02549   0.02821   0.03167   0.03438
     Eigenvalues ---    0.03620   0.03735   0.03867   0.03953   0.04268
     Eigenvalues ---    0.04352   0.04376   0.04514   0.04569   0.04658
     Eigenvalues ---    0.04704   0.04719   0.04751   0.04768   0.04853
     Eigenvalues ---    0.04884   0.04952   0.04976   0.05015   0.05074
     Eigenvalues ---    0.05135   0.05413   0.05621   0.05810   0.05844
     Eigenvalues ---    0.05932   0.05954   0.06473   0.06919   0.07654
     Eigenvalues ---    0.08785   0.09297   0.09636   0.09874   0.10538
     Eigenvalues ---    0.11791   0.12689   0.12733   0.12837   0.13092
     Eigenvalues ---    0.13204   0.13475   0.13885   0.14400   0.14475
     Eigenvalues ---    0.14971   0.15316   0.15662   0.15753   0.15805
     Eigenvalues ---    0.15877   0.15998   0.16179   0.18090   0.18290
     Eigenvalues ---    0.18989   0.19645   0.19725   0.19870   0.20859
     Eigenvalues ---    0.21719   0.22399   0.22700   0.23914   0.26059
     Eigenvalues ---    0.26882   0.28095   0.30190   0.30560   0.30685
     Eigenvalues ---    0.31484   0.32153   0.32475   0.33762   0.34202
     Eigenvalues ---    0.35021   0.35047   0.35168   0.35221   0.35270
     Eigenvalues ---    0.35293   0.35344   0.35388   0.35524   0.35692
     Eigenvalues ---    0.35744   0.36151   0.36204   0.36310   0.36460
     Eigenvalues ---    0.36605   0.37453   0.39219   0.41168   0.45938
     Eigenvalues ---    0.46517   0.47660   0.48488   0.49331   0.50495
     Eigenvalues ---    0.55115   0.55168   0.56457   0.56658   0.56760
     Eigenvalues ---    0.56914   0.73875   0.82352   0.93895   1.39387
 En-DIIS/RFO-DIIS IScMMF=        0 using points:     3    2    1
 RFO step:  Lambda=-2.28698379D-08.
 NNeg= 0 NP= 3 Switch=  2.50D-03 Rises=F DC= -1.06D-05 SmlDif=  1.00D-05
 RMS Error=  0.4991078522D-04 NUsed= 3 EDIIS=F
 DidBck=F Rises=F RFO-DIIS coefs:    1.17560   -0.24734    0.07174
 Iteration  1 RMS(Cart)=  0.00240238 RMS(Int)=  0.00000124
 Iteration  2 RMS(Cart)=  0.00000300 RMS(Int)=  0.00000026
 Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000026
 ITry= 1 IFail=0 DXMaxC= 9.24D-03 DCOld= 1.00D+10 DXMaxT= 1.50D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.88055   0.00000   0.00001  -0.00001   0.00000   2.88055
    R2        2.04908   0.00000   0.00000   0.00000   0.00000   2.04909
    R3        2.05246   0.00000   0.00000   0.00000   0.00000   2.05246
    R4        2.04995   0.00000   0.00000   0.00000   0.00000   2.04995
    R5        2.88521   0.00000  -0.00001   0.00000  -0.00001   2.88521
    R6        2.92813   0.00000  -0.00001   0.00001   0.00000   2.92812
    R7        2.05497   0.00000  -0.00001   0.00001   0.00000   2.05497
    R8        2.05371   0.00000   0.00000   0.00000   0.00000   2.05371
    R9        2.05070   0.00000   0.00000   0.00000   0.00000   2.05070
   R10        2.04994   0.00000   0.00000   0.00000   0.00000   2.04994
   R11        2.85444   0.00000  -0.00002   0.00000  -0.00001   2.85443
   R12        2.76524   0.00000   0.00000   0.00000   0.00000   2.76524
   R13        2.05255   0.00000  -0.00001   0.00000   0.00000   2.05254
   R14        2.30279   0.00000  -0.00001   0.00000   0.00000   2.30279
   R15        2.45164   0.00000   0.00001  -0.00001   0.00000   2.45164
   R16        1.90020   0.00000   0.00000   0.00000   0.00000   1.90021
   R17        1.90362   0.00000   0.00001  -0.00001   0.00001   1.90362
   R18        3.83764   0.00000   0.00017   0.00000   0.00017   3.83781
   R19        1.81662   0.00000   0.00000   0.00000   0.00000   1.81662
   R20        2.90661  -0.00001   0.00001   0.00000   0.00000   2.90661
   R21        2.04795   0.00000  -0.00001   0.00000  -0.00001   2.04794
   R22        2.81570   0.00001   0.00000   0.00000   0.00000   2.81570
   R23        2.85635   0.00000  -0.00001   0.00001   0.00000   2.85635
   R24        2.88184   0.00000   0.00000   0.00000  -0.00001   2.88184
   R25        2.88075   0.00000  -0.00001  -0.00001  -0.00001   2.88073
   R26        2.05117   0.00000   0.00000   0.00001   0.00001   2.05117
   R27        2.05142   0.00000   0.00000   0.00000   0.00000   2.05142
   R28        2.04859   0.00000   0.00000   0.00000   0.00000   2.04859
   R29        2.05497   0.00000   0.00000   0.00001   0.00001   2.05498
   R30        2.04897   0.00000   0.00000   0.00000   0.00000   2.04897
   R31        2.05162   0.00000   0.00000   0.00003   0.00003   2.05165
   R32        2.05300  -0.00001   0.00001   0.00002   0.00003   2.05302
   R33        4.31374   0.00000   0.00010  -0.00004   0.00006   4.31381
   R34        3.85611   0.00000  -0.00016  -0.00005  -0.00021   3.85590
   R35        3.84843   0.00000  -0.00012  -0.00015  -0.00027   3.84816
   R36        4.23565   0.00000   0.00028  -0.00032  -0.00004   4.23561
   R37        1.80563   0.00000   0.00000   0.00001   0.00001   1.80564
   R38        1.80565   0.00000   0.00000   0.00000   0.00001   1.80566
   R39        1.80641   0.00000   0.00000   0.00000   0.00000   1.80642
   R40        1.80650   0.00000  -0.00001  -0.00001  -0.00002   1.80648
   R41        1.94386   0.00000  -0.00001  -0.00001  -0.00002   1.94384
   R42        1.91566   0.00000   0.00001  -0.00001  -0.00001   1.91565
   R43        1.91598   0.00000   0.00000  -0.00002  -0.00002   1.91597
   R44        2.47434   0.00000   0.00001   0.00000   0.00000   2.47434
   R45        2.26485   0.00000  -0.00001   0.00000  -0.00001   2.26484
   R46        1.81479   0.00000   0.00000   0.00001   0.00000   1.81479
    A1        1.96586   0.00000   0.00002  -0.00001   0.00000   1.96587
    A2        1.94578   0.00000  -0.00002   0.00002   0.00000   1.94578
    A3        1.90174   0.00000   0.00001  -0.00001   0.00000   1.90174
    A4        1.88848   0.00000  -0.00001   0.00001   0.00000   1.88848
    A5        1.87562   0.00000   0.00000   0.00000   0.00000   1.87562
    A6        1.88336   0.00000   0.00000   0.00000   0.00000   1.88336
    A7        1.91739   0.00000  -0.00001   0.00002   0.00000   1.91740
    A8        1.98839   0.00000  -0.00004   0.00003  -0.00001   1.98837
    A9        1.88866   0.00000   0.00003  -0.00002   0.00001   1.88867
   A10        1.91042   0.00000   0.00002  -0.00001   0.00001   1.91043
   A11        1.90110   0.00000   0.00000  -0.00001  -0.00002   1.90108
   A12        1.85525   0.00000   0.00001   0.00000   0.00001   1.85526
   A13        1.92941   0.00000   0.00001  -0.00001   0.00000   1.92941
   A14        1.97679   0.00000   0.00000  -0.00001  -0.00001   1.97678
   A15        1.91371   0.00000  -0.00001   0.00000   0.00000   1.91371
   A16        1.88305   0.00000   0.00000   0.00000   0.00001   1.88306
   A17        1.88577   0.00000   0.00000   0.00001   0.00000   1.88578
   A18        1.87209   0.00000   0.00000   0.00000   0.00000   1.87210
   A19        1.95679   0.00000  -0.00002   0.00001  -0.00001   1.95678
   A20        1.92907   0.00000   0.00006  -0.00004   0.00002   1.92909
   A21        1.89591   0.00000  -0.00001   0.00001   0.00000   1.89591
   A22        1.86321   0.00000  -0.00002   0.00000  -0.00002   1.86318
   A23        1.86338   0.00000  -0.00001   0.00002   0.00001   1.86340
   A24        1.95516   0.00000   0.00000   0.00001   0.00001   1.95517
   A25        2.14934   0.00000  -0.00002  -0.00001  -0.00003   2.14931
   A26        2.00753   0.00000   0.00001   0.00000   0.00002   2.00754
   A27        2.12629   0.00000   0.00001   0.00001   0.00001   2.12630
   A28        1.93674   0.00000  -0.00001   0.00001   0.00000   1.93674
   A29        1.93755   0.00000  -0.00006   0.00004  -0.00002   1.93753
   A30        1.85971   0.00000   0.00003  -0.00003   0.00000   1.85971
   A31        2.06614   0.00000   0.00006  -0.00003   0.00003   2.06617
   A32        1.93239   0.00000   0.00000   0.00000   0.00000   1.93238
   A33        1.89930   0.00000  -0.00001   0.00001   0.00000   1.89930
   A34        1.96981   0.00000   0.00001   0.00002   0.00003   1.96984
   A35        1.97259  -0.00001  -0.00007   0.00001  -0.00006   1.97252
   A36        1.86038  -0.00001  -0.00001   0.00002   0.00001   1.86038
   A37        1.88206   0.00000   0.00005   0.00008   0.00013   1.88219
   A38        1.87457   0.00001   0.00004  -0.00014  -0.00010   1.87447
   A39        1.94066   0.00000   0.00001  -0.00001   0.00000   1.94066
   A40        1.97784  -0.00001  -0.00003   0.00004   0.00000   1.97785
   A41        1.81324   0.00000   0.00000  -0.00001  -0.00001   1.81323
   A42        1.95296   0.00001   0.00003  -0.00001   0.00002   1.95298
   A43        1.88011   0.00000   0.00000  -0.00001  -0.00001   1.88010
   A44        1.89041   0.00000  -0.00001   0.00000  -0.00001   1.89041
   A45        1.94965   0.00000   0.00000  -0.00002  -0.00002   1.94963
   A46        1.90820   0.00000   0.00000   0.00000  -0.00001   1.90820
   A47        1.96195   0.00000   0.00000   0.00002   0.00002   1.96197
   A48        1.88425   0.00000   0.00000   0.00000   0.00000   1.88425
   A49        1.89518   0.00000   0.00000   0.00002   0.00001   1.89520
   A50        1.86099   0.00000   0.00000  -0.00002  -0.00002   1.86097
   A51        1.90759   0.00000   0.00001  -0.00001   0.00001   1.90760
   A52        1.95549   0.00000  -0.00005   0.00000  -0.00005   1.95544
   A53        1.95955   0.00000   0.00002  -0.00004  -0.00002   1.95953
   A54        1.87511   0.00000  -0.00001  -0.00001  -0.00002   1.87509
   A55        1.87281   0.00000  -0.00001  -0.00001  -0.00002   1.87278
   A56        1.88961   0.00000   0.00004   0.00007   0.00011   1.88972
   A57        1.50954   0.00000   0.00012   0.00013   0.00025   1.50978
   A58        1.53511   0.00000   0.00022   0.00003   0.00025   1.53536
   A59        1.61401   0.00001  -0.00014   0.00012  -0.00002   1.61399
   A60        1.60728  -0.00002  -0.00026  -0.00029  -0.00055   1.60674
   A61        1.61850  -0.00001  -0.00004  -0.00061  -0.00065   1.61785
   A62        2.04495   0.00000  -0.00011  -0.00006  -0.00017   2.04479
   A63        2.08847   0.00000  -0.00011  -0.00013  -0.00024   2.08824
   A64        1.88128   0.00000   0.00001  -0.00004  -0.00003   1.88125
   A65        2.00914   0.00000  -0.00016  -0.00007  -0.00023   2.00891
   A66        2.06991   0.00001   0.00034  -0.00008   0.00026   2.07017
   A67        1.87688   0.00000  -0.00001   0.00003   0.00002   1.87690
   A68        1.98292   0.00003   0.00012   0.00001   0.00013   1.98304
   A69        1.93470   0.00000   0.00000   0.00007   0.00007   1.93477
   A70        1.93595  -0.00001  -0.00003   0.00007   0.00005   1.93600
   A71        1.88471  -0.00002  -0.00003  -0.00011  -0.00014   1.88457
   A72        1.85573  -0.00001  -0.00004  -0.00009  -0.00014   1.85560
   A73        1.86417   0.00000  -0.00003   0.00005   0.00002   1.86419
   A74        1.94711   0.00000  -0.00002   0.00006   0.00004   1.94715
   A75        2.15921   0.00001   0.00002  -0.00008  -0.00006   2.15916
   A76        2.17686   0.00000   0.00000   0.00002   0.00002   2.17688
   A77        1.92570   0.00000  -0.00001   0.00000  -0.00001   1.92569
   A78        3.14239  -0.00002  -0.00004  -0.00025  -0.00029   3.14210
   A79        3.22129  -0.00001  -0.00040  -0.00017  -0.00056   3.22073
   A80        3.08862   0.00002   0.00032   0.00147   0.00179   3.09041
   A81        3.04482   0.00000  -0.00043   0.00022  -0.00021   3.04460
   A82        3.32516   0.00000  -0.00022   0.00040   0.00018   3.32533
   A83        2.88978  -0.00002  -0.00134  -0.00080  -0.00214   2.88764
    D1       -3.00300   0.00000   0.00004  -0.00004   0.00000  -3.00300
    D2        1.12973   0.00000   0.00005  -0.00006  -0.00001   1.12972
    D3       -0.92944   0.00000   0.00005  -0.00006  -0.00002  -0.92946
    D4        1.15333   0.00000   0.00005  -0.00005   0.00000   1.15333
    D5       -0.99712   0.00000   0.00007  -0.00008  -0.00001  -0.99713
    D6       -3.05629   0.00000   0.00006  -0.00007  -0.00001  -3.05631
    D7       -0.92344   0.00000   0.00006  -0.00006   0.00000  -0.92344
    D8       -3.07390   0.00000   0.00007  -0.00008  -0.00001  -3.07391
    D9        1.15012   0.00000   0.00006  -0.00008  -0.00002   1.15010
   D10       -1.03885   0.00000   0.00010  -0.00010   0.00000  -1.03885
   D11        3.12875   0.00000   0.00009  -0.00010  -0.00001   3.12875
   D12        1.03844   0.00000   0.00009  -0.00010   0.00000   1.03844
   D13        1.15674   0.00000   0.00005  -0.00006  -0.00001   1.15673
   D14       -0.95884   0.00000   0.00004  -0.00005  -0.00001  -0.95885
   D15       -3.04915   0.00000   0.00004  -0.00005  -0.00001  -3.04916
   D16       -3.10475   0.00000   0.00007  -0.00007   0.00000  -3.10475
   D17        1.06286   0.00000   0.00006  -0.00007   0.00000   1.06286
   D18       -1.02745   0.00000   0.00007  -0.00007   0.00000  -1.02745
   D19       -0.78752   0.00000  -0.00007   0.00017   0.00010  -0.78742
   D20       -2.86401   0.00000  -0.00008   0.00020   0.00012  -2.86389
   D21        1.26751   0.00000  -0.00010   0.00020   0.00010   1.26761
   D22       -2.94176   0.00000  -0.00004   0.00013   0.00009  -2.94167
   D23        1.26493   0.00000  -0.00004   0.00016   0.00012   1.26504
   D24       -0.88673   0.00000  -0.00007   0.00016   0.00010  -0.88664
   D25        1.29074   0.00000  -0.00005   0.00016   0.00010   1.29084
   D26       -0.78575   0.00000  -0.00006   0.00019   0.00013  -0.78563
   D27       -2.93741   0.00000  -0.00008   0.00019   0.00011  -2.93731
   D28       -1.70364   0.00000   0.00000   0.00008   0.00008  -1.70356
   D29        1.44534   0.00000   0.00004   0.00004   0.00008   1.44542
   D30        0.41123   0.00000   0.00005   0.00003   0.00008   0.41131
   D31       -2.72297   0.00000   0.00009  -0.00001   0.00008  -2.72289
   D32        2.50523   0.00000   0.00003   0.00006   0.00009   2.50532
   D33       -0.62897   0.00000   0.00008   0.00001   0.00009  -0.62888
   D34       -0.46717   0.00000  -0.00016  -0.00002  -0.00018  -0.46735
   D35       -2.53185   0.00000  -0.00016  -0.00001  -0.00017  -2.53202
   D36       -2.59958   0.00000  -0.00016   0.00000  -0.00016  -2.59974
   D37        1.61893   0.00000  -0.00016   0.00001  -0.00014   1.61878
   D38        1.64975   0.00000  -0.00014  -0.00003  -0.00017   1.64958
   D39       -0.41493   0.00000  -0.00014  -0.00001  -0.00015  -0.41508
   D40       -0.14547   0.00001   0.00013  -0.00002   0.00011  -0.14537
   D41        2.98824   0.00001   0.00007   0.00003   0.00010   2.98834
   D42       -3.11948   0.00000  -0.00004   0.00004   0.00000  -3.11948
   D43        0.02939   0.00000   0.00001   0.00000   0.00001   0.02940
   D44       -1.71928   0.00000  -0.00023  -0.00010  -0.00034  -1.71962
   D45        1.59740   0.00000  -0.00046   0.00033  -0.00013   1.59727
   D46       -3.01819   0.00000  -0.00125  -0.00055  -0.00180  -3.01999
   D47        0.99475   0.00000   0.00031   0.00013   0.00043   0.99519
   D48       -3.07074   0.00001   0.00033   0.00013   0.00047  -3.07027
   D49       -1.02297   0.00000   0.00030   0.00015   0.00045  -1.02252
   D50       -1.06660   0.00001   0.00032   0.00009   0.00041  -1.06619
   D51        1.15110   0.00001   0.00035   0.00009   0.00044   1.15153
   D52       -3.08433   0.00001   0.00031   0.00011   0.00043  -3.08390
   D53        3.08499   0.00000   0.00031   0.00025   0.00056   3.08555
   D54       -0.98051   0.00000   0.00034   0.00025   0.00059  -0.97991
   D55        1.06726   0.00000   0.00031   0.00027   0.00058   1.06784
   D56       -1.25679   0.00001  -0.00021  -0.00065  -0.00086  -1.25765
   D57        0.86920   0.00001  -0.00016  -0.00074  -0.00090   0.86830
   D58        2.93712   0.00000  -0.00022  -0.00059  -0.00080   2.93631
   D59        2.94239   0.00001  -0.00020  -0.00068  -0.00088   2.94151
   D60       -1.21480   0.00001  -0.00015  -0.00077  -0.00092  -1.21572
   D61        0.85311   0.00000  -0.00021  -0.00062  -0.00083   0.85229
   D62        0.92899   0.00001  -0.00027  -0.00072  -0.00099   0.92800
   D63        3.05498   0.00001  -0.00022  -0.00081  -0.00103   3.05394
   D64       -1.16029   0.00000  -0.00028  -0.00066  -0.00094  -1.16123
   D65       -1.08168   0.00000  -0.00053   0.00004  -0.00049  -1.08216
   D66        2.05999   0.00000  -0.00060  -0.00001  -0.00061   2.05938
   D67        1.01843   0.00000  -0.00055   0.00012  -0.00044   1.01799
   D68       -2.12309   0.00000  -0.00062   0.00006  -0.00056  -2.12365
   D69        3.01740   0.00000  -0.00052   0.00011  -0.00041   3.01699
   D70       -0.12412   0.00000  -0.00059   0.00006  -0.00053  -0.12465
   D71       -0.87782   0.00000   0.00005   0.00030   0.00035  -0.87747
   D72       -2.96227   0.00000   0.00005   0.00031   0.00036  -2.96191
   D73        1.25778   0.00000   0.00004   0.00032   0.00037   1.25815
   D74       -3.10904   0.00000   0.00006   0.00027   0.00032  -3.10871
   D75        1.08970   0.00000   0.00005   0.00028   0.00033   1.09003
   D76       -0.97344   0.00000   0.00005   0.00030   0.00035  -0.97309
   D77        1.09820   0.00000   0.00005   0.00027   0.00032   1.09852
   D78       -0.98626   0.00000   0.00005   0.00029   0.00033  -0.98592
   D79       -3.04939   0.00000   0.00004   0.00030   0.00035  -3.04905
   D80        3.10139   0.00000   0.00033   0.00021   0.00054   3.10193
   D81        1.02507   0.00000   0.00036   0.00023   0.00059   1.02567
   D82       -1.10581   0.00000   0.00033   0.00017   0.00051  -1.10530
   D83       -0.97058   0.00000   0.00035   0.00022   0.00056  -0.97001
   D84       -3.04689   0.00000   0.00038   0.00024   0.00062  -3.04628
   D85        1.10541   0.00000   0.00035   0.00017   0.00053   1.10594
   D86        1.09927   0.00000   0.00036   0.00020   0.00056   1.09983
   D87       -0.97705   0.00000   0.00039   0.00022   0.00061  -0.97643
   D88       -3.10792   0.00000   0.00036   0.00016   0.00053  -3.10740
   D89       -1.29493   0.00001  -0.00098  -0.00038  -0.00137  -1.29630
   D90        1.66310   0.00001  -0.00076  -0.00078  -0.00154   1.66156
   D91       -2.99013   0.00000   0.00125  -0.00018   0.00108  -2.98905
   D92       -0.66137   0.00000   0.00100  -0.00047   0.00052  -0.66084
   D93        0.05631   0.00000   0.00082   0.00000   0.00082   0.05713
   D94        2.38508   0.00000   0.00057  -0.00030   0.00027   2.38534
   D95       -0.99172   0.00002   0.00183   0.00065   0.00248  -0.98925
   D96        3.02702   0.00001   0.00124   0.00087   0.00211   3.02913
   D97        1.09866   0.00002   0.00162   0.00112   0.00274   1.10140
   D98        0.07375   0.00000   0.00020  -0.00150  -0.00130   0.07246
   D99       -2.12648   0.00000   0.00004  -0.00113  -0.00109  -2.12757
   D100       2.33227   0.00000  -0.00002  -0.00197  -0.00199   2.33028
   D101       0.13204   0.00000  -0.00019  -0.00159  -0.00178   0.13026
   D102       3.05660   0.00000  -0.00105  -0.00130  -0.00235   3.05424
   D103       0.79835   0.00000  -0.00123  -0.00119  -0.00242   0.79593
   D104       0.01178   0.00000  -0.00062  -0.00152  -0.00214   0.00964
   D105      -2.24647   0.00000  -0.00080  -0.00140  -0.00221  -2.24867
   D106       3.13242   0.00000  -0.00010  -0.00013  -0.00023   3.13219
   D107      -0.00924   0.00000  -0.00003  -0.00007  -0.00011  -0.00935
         Item               Value     Threshold  Converged?
 Maximum Force            0.000032     0.000450     YES
 RMS     Force            0.000005     0.000300     YES
 Maximum Displacement     0.009244     0.001800     NO 
 RMS     Displacement     0.002402     0.001200     NO 
 Predicted change in Energy=-1.475474D-07
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Fri Apr  2 22:12:41 2021, MaxMem=  4294967296 cpu:        27.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        4.645498    1.288778    1.547057
      2          6           0        4.020750   -0.049490    1.169848
      3          1           0        3.938874    2.109425    1.492340
      4          1           0        5.491741    1.526634    0.909134
      5          1           0        5.003391    1.234953    2.569692
      6          6           0        5.005640   -1.180587    1.455659
      7          1           0        5.921077   -1.042165    0.886537
      8          1           0        4.610687   -2.163018    1.218038
      9          1           0        5.262310   -1.183107    2.509634
     10          6           0        3.554305   -0.131653   -0.305489
     11          1           0        3.131811   -0.193450    1.779436
     12          6           0        2.801507    1.105917   -0.733645
     13          7           0        2.646765   -1.263870   -0.494447
     14          1           0        4.430840   -0.201446   -0.943105
     15          1           0        2.828074   -1.986869    0.180478
     16          1           0        2.773558   -1.680755   -1.402682
     17          8           0        1.584923    1.174273   -0.747680
     18          8           0        3.547049    2.102876   -1.098828
     19          1           0        3.007193    2.861193   -1.338898
     20          6           0       -3.851595    0.647621   -0.395851
     21          6           0       -4.583304    0.436430    0.940485
     22          6           0       -5.881878   -0.338020    0.741568
     23          1           0       -6.489660    0.093254   -0.047770
     24          1           0       -6.458729   -0.313088    1.659074
     25          1           0       -5.708212   -1.386594    0.511624
     26          6           0       -3.705409   -0.192440    2.016438
     27          1           0       -4.843258    1.441645    1.256926
     28          1           0       -4.271106   -0.274342    2.937805
     29          1           0       -2.825869    0.408206    2.227042
     30          1           0       -3.378287   -1.193076    1.748087
     31          1           0       -4.515952    1.161259   -1.080878
     32         29           0        0.518789   -0.522492   -0.417792
     33         17           0       -0.861871   -2.308413   -0.078246
     34          8           0        0.328239   -0.648068   -2.445445
     35          8           0        0.509626   -0.045488    1.561889
     36          1           0       -0.009561   -0.625741    2.116439
     37          1           0        0.305902    0.853485    1.815228
     38          1           0       -0.267973   -1.311947   -2.787184
     39          1           0        0.203579    0.148208   -2.958679
     40          7           0       -3.468166   -0.632683   -1.054572
     41          6           0       -2.596450    1.478387   -0.257563
     42          8           0       -2.863174    2.684745    0.176019
     43          8           0       -1.498562    1.072837   -0.515595
     44          1           0       -2.694988   -1.122369   -0.585005
     45          1           0       -4.258306   -1.266152   -1.099557
     46          1           0       -3.166043   -0.472525   -2.009054
     47          1           0       -2.053771    3.193834    0.265253
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.524323   0.000000
     3  H    1.084330   2.184403   0.000000
     4  H    1.086116   2.171624   1.758172   0.000000
     5  H    1.084789   2.138911   1.748881   1.755283   0.000000
     6  C    2.497162   1.526786   3.458831   2.804287   2.660057
     7  H    2.738007   2.162616   3.772087   2.604528   2.976646
     8  H    3.467616   2.194845   4.333629   3.805943   3.677959
     9  H    2.723459   2.149788   3.691495   3.155461   2.432624
    10  C    2.576869   1.549497   2.898708   2.824691   3.497731
    11  H    2.131255   1.087444   2.457032   3.047192   2.483475
    12  C    2.938596   2.538662   2.693629   3.180108   3.972024
    13  N    3.831278   2.476375   4.122619   4.225026   4.602907
    14  H    2.909940   2.157738   3.393161   2.746372   3.838072
    15  H    3.987535   2.480880   4.442350   4.468866   4.562946
    16  H    4.585112   3.291569   4.909641   4.797953   5.408629
    17  O    3.827015   3.332831   3.381313   4.258217   4.763880
    18  O    2.978264   3.162904   2.620634   2.854084   4.041320
    19  H    3.672229   3.974063   3.073938   3.606616   4.680442
    20  C    8.739940   8.056748   8.148223   9.474892   9.356824
    21  C    9.287907   8.620817   8.702355  10.133907   9.756878
    22  C   10.682739   9.916083  10.148931  11.526674  11.149231
    23  H   11.312140  10.581668  10.732717  12.104719  11.842500
    24  H   11.219732  10.494204  10.677384  12.114484  11.601976
    25  H   10.743791   9.842449  10.307775  11.579459  11.218136
    26  C    8.494231   7.773717   8.000520   9.421725   8.842326
    27  H    9.494422   8.988977   8.810630  10.341199   9.935923
    28  H    9.158786   8.481221   8.670380  10.132729   9.403710
    29  H    7.553749   6.942863   7.013964   8.495317   7.880243
    30  H    8.401258   7.509187   8.031983   9.315474   8.764866
    31  H    9.531761   8.911058   8.888450  10.210169  10.195586
    32  Cu   4.916407   3.874024   4.719382   5.539847   5.667921
    33  Cl   6.775877   5.522722   6.710528   7.486714   7.346312
    34  O    6.191136   5.202237   6.012204   6.530259   7.110162
    35  O    4.345794   3.532946   4.050708   5.264896   4.780075
    36  H    5.065487   4.179893   4.843632   6.029480   5.366312
    37  H    4.369609   3.877109   3.857476   5.307265   4.772958
    38  H    7.049228   5.970347   6.907797   7.409090   7.935369
    39  H    6.429090   5.626243   6.132729   6.695125   7.401493
    40  N    8.734531   7.834030   8.298804   9.423307   9.401629
    41  C    7.465816   6.939686   6.794912   8.172046   8.112349
    42  O    7.759422   7.473430   6.952090   8.466598   8.349515
    43  O    6.484646   5.879043   5.888296   7.148435   7.198657
    44  H    8.015114   7.023654   7.666027   8.733396   8.647202
    45  H    9.633792   8.670250   9.236136  10.339144  10.271219
    46  H    8.761752   7.869840   8.331031   9.352523   9.519456
    47  H    7.081840   6.945304   6.212365   7.754282   7.677967
                    6          7          8          9         10
     6  C    0.000000
     7  H    1.086777   0.000000
     8  H    1.085183   1.755940   0.000000
     9  H    1.084781   1.757351   1.747300   0.000000
    10  C    2.511629   2.802065   2.750186   3.456553   0.000000
    11  H    2.142547   3.049194   2.526151   2.460008   2.128199
    12  C    3.857377   4.119583   4.215227   4.670551   1.510497
    13  N    3.061723   3.560532   2.756458   3.983981   1.463302
    14  H    2.653899   2.505036   2.924149   3.684618   1.086158
    15  H    2.649146   3.310234   2.070089   3.463598   2.050708
    16  H    3.660940   3.944008   3.236634   4.663450   2.052588
    17  O    4.701210   5.136681   4.914957   5.448900   2.404047
    18  O    4.408404   4.412365   4.969612   5.173085   2.371193
    19  H    5.304652   5.355323   5.861042   6.021056   3.213159
    20  C    9.231524  10.000250   9.061707   9.739439   7.447334
    21  C    9.737967  10.608071   9.558433  10.100557   8.252021
    22  C   10.943395  11.824829  10.660749  11.315174   9.496339
    23  H   11.662972  12.497540  11.397840  12.094554  10.049788
    24  H   11.498943  12.425295  11.231595  11.784021  10.205552
    25  H   10.757336  11.640427  10.372152  11.152839   9.382791
    26  C    8.784833   9.729745   8.583593   9.035743   7.622236
    27  H   10.193940  11.053389  10.117915  10.515756   8.685360
    28  H    9.438011  10.424866   9.241804   9.586199   8.472094
    29  H    8.028190   8.967140   7.932947   8.248077   6.885622
    30  H    8.389035   9.340407   8.065075   8.674098   7.307847
    31  H   10.128128  10.846998   9.981551  10.677183   8.209865
    32  Cu   4.906602   5.581760   4.702223   5.613130   3.062634
    33  Cl   6.168674   6.967250   5.625867   6.743073   4.928746
    34  O    6.113941   6.522059   5.835713   7.013140   3.905585
    35  O    4.638306   5.543759   4.628269   4.977993   3.572758
    36  H    5.088883   6.071123   4.951468   5.315815   4.337165
    37  H    5.133642   5.998845   5.290283   5.403322   4.002506
    38  H    6.769783   7.202315   6.369258   7.658780   4.707623
    39  H    6.656717   6.992314   6.496871   7.567405   4.283119
    40  N    8.854764   9.596534   8.530800   9.446044   7.080060
    41  C    8.233896   8.956026   8.208535   8.746487   6.358169
    42  O    8.859826   9.568582   8.969125   9.296749   7.024812
    43  O    7.160197   7.841572   7.127354   7.742783   5.198693
    44  H    7.966641   8.741192   7.596499   8.538095   6.333507
    45  H    9.610263  10.373744   9.210573  10.182106   7.934388
    46  H    8.904045   9.554302   8.587749   9.589610   6.941283
    47  H    8.389750   9.051402   8.603410   8.815889   6.544855
                   11         12         13         14         15
    11  H    0.000000
    12  C    2.848338   0.000000
    13  N    2.559612   2.386850   0.000000
    14  H    3.016582   2.099476   2.124374   0.000000
    15  H    2.421833   3.225159   1.005546   2.649346   0.000000
    16  H    3.530764   2.865996   1.007353   2.268513   1.613404
    17  O    3.263410   1.218583   2.671363   3.167023   3.521324
    18  O    3.705393   1.297351   3.537057   2.472900   4.345062
    19  H    4.366964   1.868056   4.226009   3.400468   5.083728
    20  C    7.362556   6.677417   6.774377   8.343808   7.203517
    21  C    7.786115   7.601734   7.564651   9.230905   7.834444
    22  C    9.074396   8.925378   8.667334  10.450308   8.882386
    23  H    9.797632   9.371323   9.247463  10.961104   9.549827
    24  H    9.592042   9.669056   9.404874  11.196719   9.551571
    25  H    9.009825   8.954251   8.416227  10.311217   8.563771
    26  C    6.841327   7.182523   6.913943   8.657801   7.019767
    27  H    8.157714   7.906802   8.153991   9.672063   8.471292
    28  H    7.493434   8.087429   7.785657   9.528413   7.806021
    29  H    6.004690   6.396861   6.336565   7.942376   6.472394
    30  H    6.586472   7.045155   6.429247   8.319153   6.450304
    31  H    8.276769   7.325901   7.584831   9.051024   8.089279
    32  Cu   3.429864   2.821751   2.254728   3.960198   2.799129
    33  Cl   4.886056   5.050499   3.684402   5.761951   3.712953
    34  O    5.090806   3.481921   3.092114   4.391792   3.864846
    35  O    2.635352   3.442082   3.206296   4.655668   3.324524
    36  H    3.188835   4.361619   3.778889   5.409066   3.694968
    37  H    3.013821   3.576103   3.911193   5.073105   4.135380
    38  H    5.802032   4.414158   3.708726   5.168432   4.341433
    39  H    5.580413   3.552072   3.746407   4.696226   4.615283
    40  N    7.196126   6.514178   6.172885   7.911554   6.557576
    41  C    6.305345   5.431696   5.921772   7.257728   6.451770
    42  O    6.840673   5.950529   6.811792   7.923710   7.363036
    43  O    5.320809   4.305721   4.758612   6.079833   5.344727
    44  H    6.356497   5.932858   5.344394   7.194009   5.642476
    45  H    8.003319   7.456645   6.931534   8.755532   7.237037
    46  H    7.354829   6.303158   6.058795   7.676091   6.558714
    47  H    6.376261   5.378746   6.522523   7.418776   7.118938
                   16         17         18         19         20
    16  H    0.000000
    17  O    3.161181   0.000000
    18  O    3.873819   2.198987   0.000000
    19  H    4.548400   2.284313   0.961313   0.000000
    20  C    7.094200   5.473287   7.573102   7.268576   0.000000
    21  C    8.006018   6.437495   8.546256   8.287986   1.538114
    22  C    9.017611   7.762603   9.912098   9.673618   2.527303
    23  H    9.528384   8.176636  10.289744   9.975907   2.718064
    24  H    9.822422   8.526726  10.656383  10.424374   3.455840
    25  H    8.700087   7.831584  10.021468   9.870482   2.899753
    26  C    7.475458   6.123387   8.220189   8.101974   2.558557
    27  H    8.650941   6.738802   8.739798   8.389458   2.084597
    28  H    8.393158   7.069255   9.114226   9.005299   3.484145
    29  H    6.992298   5.375028   7.385622   7.263449   2.826482
    30  H    6.928951   6.038762   8.180984   8.169512   2.865075
    31  H    7.830552   6.109981   8.117816   7.717127   1.083723
    32  Cu   2.719478   2.030882   4.065307   4.299990   4.524367
    33  Cl   3.919748   4.308602   6.319781   6.579037   4.216332
    34  O    2.851908   2.789729   4.443175   4.551500   4.832251
    35  O    4.072858   2.824570   4.573929   4.806371   4.830464
    36  H    4.609015   3.739734   5.516590   5.761846   4.763851
    37  H    4.781908   2.882238   4.534064   4.612632   4.713388
    38  H    3.362108   3.711346   5.391285   5.499031   4.732940
    39  H    3.517247   2.801685   4.296343   4.224243   4.823062
    40  N    6.338670   5.375220   7.529839   7.363306   1.490003
    41  C    6.334702   4.220969   6.232198   5.872159   1.511517
    42  O    7.302234   4.787517   6.561613   6.065255   2.335356
    43  O    5.159477   3.093871   5.182599   4.917100   2.394141
    44  H    5.557462   4.859905   7.044803   6.996570   2.122824
    45  H    7.050594   6.342146   8.501406   8.359410   2.079217
    46  H    6.091499   5.184081   7.247538   7.047811   2.080176
    47  H    7.060221   4.283078   5.866864   5.319521   3.186288
                   21         22         23         24         25
    21  C    0.000000
    22  C    1.525003   0.000000
    23  H    2.174537   1.085566   0.000000
    24  H    2.143680   1.084065   1.754819   0.000000
    25  H    2.184664   1.087448   1.764521   1.741360   0.000000
    26  C    1.524419   2.526560   3.477734   2.779036   2.775192
    27  H    1.085435   2.124036   2.496203   2.418792   3.050010
    28  H    2.142884   2.724352   3.737749   2.534235   3.031292
    29  H    2.178211   3.478889   4.324041   3.747069   3.804190
    30  H    2.181646   2.830577   3.815809   3.204907   2.644776
    31  H    2.148447   2.726702   2.470521   3.668163   3.232507
    32  Cu   5.366172   6.507433   7.045170   7.283061   6.355000
    33  Cl   4.735087   5.454816   6.118901   6.190673   4.968372
    34  O    6.063325   6.987040   7.265132   7.938654   6.762279
    35  O    5.153283   6.450567   7.183332   6.974168   6.446947
    36  H    4.840475   6.037976   6.869676   6.472921   5.968999
    37  H    4.984320   6.392265   7.087199   6.866259   6.548810
    38  H    5.964430   6.701981   6.941784   7.687157   6.362696
    39  H    6.180680   7.138699   7.299031   8.119285   7.024805
    40  N    2.523250   3.023070   3.266507   4.050862   2.835341
    41  C    2.543341   3.884795   4.137595   4.669056   4.299166
    42  O    2.932265   4.309237   4.462881   4.910649   4.978220
    43  O    3.469988   4.773304   5.107789   5.590459   4.982483
    44  H    2.884911   3.539953   4.020684   4.456072   3.217441
    45  H    2.676973   2.624340   2.816591   3.655166   2.170861
    46  H    3.396265   3.867787   3.900407   4.931771   3.694856
    47  H    3.802335   5.230226   5.421134   5.800422   5.864807
                   26         27         28         29         30
    26  C    0.000000
    27  H    2.131149   0.000000
    28  H    1.084268   2.469276   0.000000
    29  H    1.085688   2.465559   1.749218   0.000000
    30  H    1.086413   3.054363   1.748321   1.760303   0.000000
    31  H    3.476039   2.377199   4.274425   3.790225   3.852300
    32  Cu   4.886538   5.950972   5.853606   4.364411   4.508649
    33  Cl   4.117129   5.630015   4.985668   4.068373   3.303304
    34  O    6.032106   6.694687   7.090347   5.735525   5.623262
    35  O    4.242019   5.563985   4.980051   3.431296   4.058015
    36  H    3.722505   5.327052   4.354181   3.002144   3.435966
    37  H    4.150309   5.212628   4.845738   3.189962   4.214993
    38  H    6.011992   6.698532   7.062378   5.885934   5.500624
    39  H    6.336246   6.701856   7.414167   6.011394   6.064853
    40  N    3.111463   3.396578   4.088055   3.502140   2.859548
    41  C    3.031919   2.709829   4.010849   2.714992   3.430833
    42  O    3.517769   2.575732   4.285549   3.064428   4.215950
    43  O    3.589191   3.803268   4.629024   3.118580   3.713756
    44  H    2.941636   3.818631   3.951390   3.204278   2.432121
    45  H    3.341853   3.636942   4.157420   3.990189   2.981417
    46  H    4.071112   4.140499   5.072658   4.340037   3.831495
    47  H    4.154685   3.440177   4.907887   3.493490   4.816442
                   31         32         33         34         35
    31  H    0.000000
    32  Cu   5.350076   0.000000
    33  Cl   5.137724   2.282768   0.000000
    34  O    5.348073   2.040454   3.126778   0.000000
    35  O    5.804901   2.036358   3.113178   4.056443   0.000000
    36  H    5.807216   2.590780   2.893866   4.574428   0.955915
    37  H    5.633154   2.631542   3.866075   4.517576   0.955948
    38  H    5.203225   2.618444   2.946863   0.955505   4.595978
    39  H    5.179418   2.646753   3.932819   0.955513   4.535054
    40  N    2.077685   4.038990   3.248701   4.043198   4.797238
    41  C    2.112559   3.705928   4.169026   4.226398   3.909003
    42  O    2.575359   4.698580   5.385304   5.307054   4.555281
    43  O    3.071156   2.573780   3.468358   3.165918   3.098292
    44  H    2.962559   3.273557   2.241389   3.581354   4.004794
    45  H    2.441117   4.882465   3.696641   4.819734   5.595220
    46  H    2.313658   4.014051   3.522459   3.525799   5.142426
    47  H    3.464933   4.571180   5.640332   5.270869   4.329604
                   36         37         38         39         40
    36  H    0.000000
    37  H    1.542192   0.000000
    38  H    4.958142   5.118654   0.000000
    39  H    5.138215   4.826807   1.543964   0.000000
    40  N    4.692260   4.968706   3.701969   4.209171   0.000000
    41  C    4.093316   3.620858   4.427951   4.111637   2.419035
    42  O    4.782014   4.010432   5.611522   5.066095   3.589666
    43  O    3.468414   2.955832   3.515915   3.117832   2.660570
    44  H    3.841348   4.320933   3.282672   3.956057   1.028635
    45  H    5.366991   5.815568   4.332775   5.036384   1.013720
    46  H    5.196783   5.332715   3.115915   3.555482   1.013886
    47  H    4.711139   3.667112   5.727871   4.976464   4.287736
                   41         42         43         44         45
    41  C    0.000000
    42  O    1.309364   0.000000
    43  O    1.198503   2.222328   0.000000
    44  H    2.623140   3.886073   2.501037   0.000000
    45  H    3.317109   4.379849   3.664433   1.652090   0.000000
    46  H    2.682950   3.851575   2.720121   1.634658   1.627902
    47  H    1.873658   0.960348   2.327360   4.445639   5.158891
                   46         47
    46  H    0.000000
    47  H    4.455538   0.000000
 Stoichiometry    C10H27ClCuN2O6(2+,2)
 Framework group  C1[X(C10H27ClCuN2O6)]
 Deg. of freedom   135
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 2.02D-03
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        4.646323    1.282695    1.550163
      2          6           0        4.021484   -0.054150    1.168087
      3          1           0        3.939663    2.103526    1.498780
      4          1           0        5.492357    1.522985    0.912876
      5          1           0        5.004543    1.225005    2.572473
      6          6           0        5.006491   -1.186297    1.449299
      7          1           0        5.921743   -1.045699    0.880413
      8          1           0        4.611484   -2.167831    1.208085
      9          1           0        5.263497   -1.192804    2.503175
     10          6           0        3.554570   -0.130735   -0.307401
     11          1           0        3.132743   -0.200438    1.777410
     12          6           0        2.801608    1.108430   -0.730626
     13          7           0        2.646995   -1.262250   -0.500356
     14          1           0        4.430904   -0.198092   -0.945556
     15          1           0        2.828536   -1.987795    0.171768
     16          1           0        2.773507   -1.675689   -1.410204
     17          8           0        1.585019    1.176810   -0.744014
     18          8           0        3.547011    2.106782   -1.092269
     19          1           0        3.007061    2.865991   -1.329293
     20          6           0       -3.851375    0.648701   -0.392448
     21          6           0       -4.582654    0.432433    0.943313
     22          6           0       -5.881273   -0.341288    0.741878
     23          1           0       -6.489317    0.092958   -0.045628
     24          1           0       -6.457832   -0.319845    1.659656
     25          1           0       -5.707657   -1.388980    0.507909
     26          6           0       -3.704401   -0.200487    2.016596
     27          1           0       -4.842529    1.436437    1.263641
     28          1           0       -4.269802   -0.285891    2.937826
     29          1           0       -2.824807    0.399378    2.229192
     30          1           0       -3.377342   -1.200091    1.744352
     31          1           0       -4.515962    1.164914   -1.075312
     32         29           0        0.519027   -0.521217   -0.420215
     33         17           0       -0.861484   -2.308445   -0.086994
     34          8           0        0.327833   -0.639117   -2.448267
     35          8           0        0.510485   -0.051715    1.561262
     36          1           0       -0.008512   -0.634076    2.113776
     37          1           0        0.306822    0.846288    1.818068
     38          1           0       -0.268473   -1.301712   -2.792328
     39          1           0        0.202991    0.159094   -2.958442
     40          7           0       -3.468128   -0.629090   -1.056136
     41          6           0       -2.596205    1.478967   -0.251415
     42          8           0       -2.862818    2.683668    0.186818
     43          8           0       -1.498390    1.074423   -0.511332
     44          1           0       -2.694789   -1.120533   -0.588673
     45          1           0       -4.258268   -1.262402   -1.103267
     46          1           0       -3.166314   -0.465311   -2.010101
     47          1           0       -2.053397    3.192434    0.277722
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.4911396      0.1370574      0.1305843
 Leave Link  202 at Fri Apr  2 22:12:42 2021, MaxMem=  4294967296 cpu:         0.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l301.exe)
 Standard basis: 6-311++G(d,p) (5D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   699 symmetry adapted cartesian basis functions of A   symmetry.
 There are   673 symmetry adapted basis functions of A   symmetry.
   673 basis functions,  1038 primitive gaussians,   699 cartesian basis functions
    97 alpha electrons       96 beta electrons
       nuclear repulsion energy      2592.4361849444 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   47 NActive=   47 NUniq=   47 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   47.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      47
 GePol: Total number of spheres                      =      47
 GePol: Number of exposed spheres                    =      47 (100.00%)
 GePol: Number of points                             =    3220
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.46D-10
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     219
 GePol: Fraction of low-weight points (<1% of avg)   =       6.80%
 GePol: Cavity surface area                          =    418.897 Ang**2
 GePol: Cavity volume                                =    460.684 Ang**3
 Leave Link  301 at Fri Apr  2 22:12:42 2021, MaxMem=  4294967296 cpu:         0.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   673 RedAO= T EigKep=  2.63D-06  NBF=   673
 NBsUse=   673 1.00D-06 EigRej= -1.00D+00 NBFU=   673
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   682   682   682   682   682 MxSgAt=    47 MxSgA2=    47.
 Leave Link  302 at Fri Apr  2 22:12:46 2021, MaxMem=  4294967296 cpu:        63.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Fri Apr  2 22:12:46 2021, MaxMem=  4294967296 cpu:         2.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-14500.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000629   -0.000008   -0.000066 Ang=   0.07 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7522 S= 0.5011
 Leave Link  401 at Fri Apr  2 22:12:50 2021, MaxMem=  4294967296 cpu:        49.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=     1500776 IEndB=     1500776 NGot=  4294967296 MDV=  4293972461
 LenX=  4293972461 LenY=  4293483161
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 790000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    31105200.
 Iteration    1 A*A^-1 deviation from unit magnitude is 7.11D-15 for   3215.
 Iteration    1 A*A^-1 deviation from orthogonality  is 3.35D-15 for   3008    722.
 Iteration    1 A^-1*A deviation from unit magnitude is 7.77D-15 for   3215.
 Iteration    1 A^-1*A deviation from orthogonality  is 7.77D-11 for   2793   2776.
 E= -3058.39271886763    
 DIIS: error= 7.05D-05 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -3058.39271886763     IErMin= 1 ErrMin= 7.05D-05
 ErrMax= 7.05D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.33D-05 BMatP= 4.33D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.100D+01
 Coeff:      0.100D+01
 Gap=     0.471 Goal=   None    Shift=    0.000
 Gap=     0.469 Goal=   None    Shift=    0.000
 RMSDP=6.53D-05 MaxDP=1.09D-02              OVMax= 5.87D-04

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  6.49D-05    CP:  1.00D+00
 E= -3058.39273473558     Delta-E=       -0.000015867953 Rises=F Damp=F
 DIIS: error= 1.30D-05 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -3058.39273473558     IErMin= 2 ErrMin= 1.30D-05
 ErrMax= 1.30D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.40D-06 BMatP= 4.33D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.966D-01 0.110D+01
 Coeff:     -0.966D-01 0.110D+01
 Gap=     0.352 Goal=   None    Shift=    0.000
 Gap=     0.309 Goal=   None    Shift=    0.000
 RMSDP=9.13D-06 MaxDP=1.91D-03 DE=-1.59D-05 OVMax= 2.04D-04

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  6.22D-06    CP:  1.00D+00  1.07D+00
 E= -3058.39273519500     Delta-E=       -0.000000459422 Rises=F Damp=F
 DIIS: error= 1.51D-05 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -3058.39273519500     IErMin= 2 ErrMin= 1.30D-05
 ErrMax= 1.51D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.05D-06 BMatP= 1.40D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.693D-01 0.556D+00 0.514D+00
 Coeff:     -0.693D-01 0.556D+00 0.514D+00
 Gap=     0.352 Goal=   None    Shift=    0.000
 Gap=     0.309 Goal=   None    Shift=    0.000
 RMSDP=4.63D-06 MaxDP=1.65D-03 DE=-4.59D-07 OVMax= 1.00D-04

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  3.27D-06    CP:  1.00D+00  1.07D+00  7.75D-01
 E= -3058.39273537357     Delta-E=       -0.000000178562 Rises=F Damp=F
 DIIS: error= 5.27D-06 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -3058.39273537357     IErMin= 4 ErrMin= 5.27D-06
 ErrMax= 5.27D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.37D-08 BMatP= 1.05D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.318D-02-0.227D-01 0.128D+00 0.898D+00
 Coeff:     -0.318D-02-0.227D-01 0.128D+00 0.898D+00
 Gap=     0.352 Goal=   None    Shift=    0.000
 Gap=     0.309 Goal=   None    Shift=    0.000
 RMSDP=7.42D-07 MaxDP=1.74D-04 DE=-1.79D-07 OVMax= 5.11D-05

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  5.40D-07    CP:  1.00D+00  1.07D+00  8.30D-01  9.68D-01
 E= -3058.39273539094     Delta-E=       -0.000000017374 Rises=F Damp=F
 DIIS: error= 4.56D-06 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -3058.39273539094     IErMin= 5 ErrMin= 4.56D-06
 ErrMax= 4.56D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.46D-08 BMatP= 4.37D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.387D-02-0.563D-01 0.221D-01 0.447D+00 0.583D+00
 Coeff:      0.387D-02-0.563D-01 0.221D-01 0.447D+00 0.583D+00
 Gap=     0.352 Goal=   None    Shift=    0.000
 Gap=     0.309 Goal=   None    Shift=    0.000
 RMSDP=4.38D-07 MaxDP=1.16D-04 DE=-1.74D-08 OVMax= 3.14D-05

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  2.97D-07    CP:  1.00D+00  1.07D+00  8.50D-01  8.96D-01  1.13D+00
 E= -3058.39273539746     Delta-E=       -0.000000006523 Rises=F Damp=F
 DIIS: error= 4.42D-06 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -3058.39273539746     IErMin= 6 ErrMin= 4.42D-06
 ErrMax= 4.42D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.39D-09 BMatP= 1.46D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.872D-03-0.129D-02-0.210D-01-0.122D+00 0.507D-01 0.109D+01
 Coeff:      0.872D-03-0.129D-02-0.210D-01-0.122D+00 0.507D-01 0.109D+01
 Gap=     0.352 Goal=   None    Shift=    0.000
 Gap=     0.309 Goal=   None    Shift=    0.000
 RMSDP=1.80D-07 MaxDP=1.65D-05 DE=-6.52D-09 OVMax= 5.48D-05

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  1.50D-07    CP:  1.00D+00  1.07D+00  8.51D-01  9.08D-01  1.22D+00
                    CP:  1.25D+00
 E= -3058.39273540500     Delta-E=       -0.000000007539 Rises=F Damp=F
 DIIS: error= 4.05D-06 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -3058.39273540500     IErMin= 7 ErrMin= 4.05D-06
 ErrMax= 4.05D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.46D-09 BMatP= 4.39D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.164D-02 0.278D-01-0.168D-01-0.257D+00-0.282D+00 0.303D+00
 Coeff-Com:  0.123D+01
 Coeff:     -0.164D-02 0.278D-01-0.168D-01-0.257D+00-0.282D+00 0.303D+00
 Coeff:      0.123D+01
 Gap=     0.352 Goal=   None    Shift=    0.000
 Gap=     0.309 Goal=   None    Shift=    0.000
 RMSDP=2.01D-07 MaxDP=2.74D-05 DE=-7.54D-09 OVMax= 7.71D-05

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  1.16D-07    CP:  1.00D+00  1.07D+00  8.47D-01  8.91D-01  1.36D+00
                    CP:  1.56D+00  1.59D+00
 E= -3058.39273541428     Delta-E=       -0.000000009279 Rises=F Damp=F
 DIIS: error= 3.49D-06 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -3058.39273541428     IErMin= 8 ErrMin= 3.49D-06
 ErrMax= 3.49D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.67D-09 BMatP= 3.46D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.198D-02 0.200D-01 0.106D-01-0.414D-01-0.240D+00-0.971D+00
 Coeff-Com:  0.794D+00 0.143D+01
 Coeff:     -0.198D-02 0.200D-01 0.106D-01-0.414D-01-0.240D+00-0.971D+00
 Coeff:      0.794D+00 0.143D+01
 Gap=     0.352 Goal=   None    Shift=    0.000
 Gap=     0.309 Goal=   None    Shift=    0.000
 RMSDP=2.89D-07 MaxDP=3.09D-05 DE=-9.28D-09 OVMax= 1.34D-04

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  1.10D-07    CP:  1.00D+00  1.07D+00  8.42D-01  8.77D-01  1.51D+00
                    CP:  1.83D+00  2.59D+00  2.51D+00
 E= -3058.39273542673     Delta-E=       -0.000000012449 Rises=F Damp=F
 DIIS: error= 2.55D-06 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -3058.39273542673     IErMin= 9 ErrMin= 2.55D-06
 ErrMax= 2.55D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.63D-09 BMatP= 2.67D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.488D-03-0.190D-01 0.285D-01 0.283D+00 0.164D+00-0.115D+01
 Coeff-Com: -0.853D+00 0.112D+01 0.142D+01
 Coeff:      0.488D-03-0.190D-01 0.285D-01 0.283D+00 0.164D+00-0.115D+01
 Coeff:     -0.853D+00 0.112D+01 0.142D+01
 Gap=     0.352 Goal=   None    Shift=    0.000
 Gap=     0.309 Goal=   None    Shift=    0.000
 RMSDP=4.05D-07 MaxDP=4.48D-05 DE=-1.24D-08 OVMax= 1.97D-04

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  2.81D-07    CP:  1.00D+00  1.07D+00  8.38D-01  8.96D-01  1.56D+00
                    CP:  1.94D+00  3.00D+00  3.00D+00  2.43D+00
 E= -3058.39273543733     Delta-E=       -0.000000010599 Rises=F Damp=F
 DIIS: error= 1.15D-06 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -3058.39273543733     IErMin=10 ErrMin= 1.15D-06
 ErrMax= 1.15D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.71D-10 BMatP= 1.63D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.122D-02-0.184D-01 0.579D-02 0.132D+00 0.179D+00 0.335D-01
 Coeff-Com: -0.718D+00-0.260D+00 0.531D+00 0.111D+01
 Coeff:      0.122D-02-0.184D-01 0.579D-02 0.132D+00 0.179D+00 0.335D-01
 Coeff:     -0.718D+00-0.260D+00 0.531D+00 0.111D+01
 Gap=     0.352 Goal=   None    Shift=    0.000
 Gap=     0.309 Goal=   None    Shift=    0.000
 RMSDP=2.28D-07 MaxDP=2.52D-05 DE=-1.06D-08 OVMax= 1.08D-04

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  6.92D-08    CP:  1.00D+00  1.07D+00  8.38D-01  9.04D-01  1.56D+00
                    CP:  1.98D+00  3.00D+00  3.00D+00  3.00D+00  1.69D+00
 E= -3058.39273543920     Delta-E=       -0.000000001875 Rises=F Damp=F
 DIIS: error= 3.55D-07 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -3058.39273543920     IErMin=11 ErrMin= 3.55D-07
 ErrMax= 3.55D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.35D-11 BMatP= 3.71D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.410D-03-0.457D-02-0.150D-02 0.130D-01 0.449D-01 0.160D+00
 Coeff-Com: -0.159D+00-0.234D+00 0.493D-02 0.418D+00 0.758D+00
 Coeff:      0.410D-03-0.457D-02-0.150D-02 0.130D-01 0.449D-01 0.160D+00
 Coeff:     -0.159D+00-0.234D+00 0.493D-02 0.418D+00 0.758D+00
 Gap=     0.352 Goal=   None    Shift=    0.000
 Gap=     0.309 Goal=   None    Shift=    0.000
 RMSDP=4.74D-08 MaxDP=1.03D-05 DE=-1.88D-09 OVMax= 1.67D-05

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  2.71D-08    CP:  1.00D+00  1.07D+00  8.39D-01  8.98D-01  1.58D+00
                    CP:  2.01D+00  3.00D+00  3.00D+00  3.00D+00  1.77D+00
                    CP:  1.22D+00
 E= -3058.39273543929     Delta-E=       -0.000000000091 Rises=F Damp=F
 DIIS: error= 2.47D-07 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -3058.39273543929     IErMin=12 ErrMin= 2.47D-07
 ErrMax= 2.47D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.60D-11 BMatP= 6.35D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.832D-04 0.205D-02-0.205D-02-0.241D-01-0.191D-01 0.700D-01
 Coeff-Com:  0.870D-01-0.551D-01-0.119D+00-0.488D-01 0.369D+00 0.740D+00
 Coeff:     -0.832D-04 0.205D-02-0.205D-02-0.241D-01-0.191D-01 0.700D-01
 Coeff:      0.870D-01-0.551D-01-0.119D+00-0.488D-01 0.369D+00 0.740D+00
 Gap=     0.352 Goal=   None    Shift=    0.000
 Gap=     0.309 Goal=   None    Shift=    0.000
 RMSDP=1.40D-08 MaxDP=1.42D-06 DE=-9.09D-11 OVMax= 4.77D-06

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  9.33D-09    CP:  1.00D+00  1.07D+00  8.39D-01  8.97D-01  1.59D+00
                    CP:  2.02D+00  3.00D+00  3.00D+00  3.00D+00  1.80D+00
                    CP:  1.30D+00  1.20D+00
 E= -3058.39273543937     Delta-E=       -0.000000000079 Rises=F Damp=F
 DIIS: error= 1.96D-07 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -3058.39273543937     IErMin=13 ErrMin= 1.96D-07
 ErrMax= 1.96D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.29D-11 BMatP= 2.60D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.864D-04 0.123D-02-0.242D-03-0.742D-02-0.119D-01-0.115D-01
 Coeff-Com:  0.462D-01 0.266D-01-0.261D-01-0.814D-01-0.474D-01 0.175D+00
 Coeff-Com:  0.937D+00
 Coeff:     -0.864D-04 0.123D-02-0.242D-03-0.742D-02-0.119D-01-0.115D-01
 Coeff:      0.462D-01 0.266D-01-0.261D-01-0.814D-01-0.474D-01 0.175D+00
 Coeff:      0.937D+00
 Gap=     0.352 Goal=   None    Shift=    0.000
 Gap=     0.309 Goal=   None    Shift=    0.000
 RMSDP=9.27D-09 MaxDP=1.57D-06 DE=-7.91D-11 OVMax= 2.65D-06

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  6.45D-09    CP:  1.00D+00  1.07D+00  8.39D-01  8.97D-01  1.58D+00
                    CP:  2.02D+00  3.00D+00  3.00D+00  3.00D+00  1.80D+00
                    CP:  1.32D+00  1.32D+00  1.34D+00
 E= -3058.39273543938     Delta-E=       -0.000000000004 Rises=F Damp=F
 DIIS: error= 1.77D-07 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -3058.39273543938     IErMin=14 ErrMin= 1.77D-07
 ErrMax= 1.77D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.04D-11 BMatP= 1.29D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.106D-03-0.254D-02 0.237D-02 0.289D-01 0.236D-01-0.777D-01
 Coeff-Com: -0.110D+00 0.631D-01 0.139D+00 0.711D-01-0.435D+00-0.886D+00
 Coeff-Com: -0.128D+00 0.231D+01
 Coeff:      0.106D-03-0.254D-02 0.237D-02 0.289D-01 0.236D-01-0.777D-01
 Coeff:     -0.110D+00 0.631D-01 0.139D+00 0.711D-01-0.435D+00-0.886D+00
 Coeff:     -0.128D+00 0.231D+01
 Gap=     0.352 Goal=   None    Shift=    0.000
 Gap=     0.309 Goal=   None    Shift=    0.000
 RMSDP=2.16D-08 MaxDP=2.29D-06 DE=-3.64D-12 OVMax= 8.88D-06

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  9.32D-09    CP:  1.00D+00  1.07D+00  8.39D-01  8.96D-01  1.58D+00
                    CP:  2.04D+00  3.00D+00  3.00D+00  3.00D+00  1.81D+00
                    CP:  1.35D+00  1.47D+00  2.43D+00  3.00D+00
 E= -3058.39273543955     Delta-E=       -0.000000000176 Rises=F Damp=F
 DIIS: error= 1.19D-07 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -3058.39273543955     IErMin=15 ErrMin= 1.19D-07
 ErrMax= 1.19D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.08D-12 BMatP= 1.04D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.137D-03-0.216D-02 0.850D-03 0.154D-01 0.205D-01 0.240D-02
 Coeff-Com: -0.828D-01-0.220D-01 0.531D-01 0.127D+00-0.103D-01-0.392D+00
 Coeff-Com: -0.132D+01 0.416D+00 0.219D+01
 Coeff:      0.137D-03-0.216D-02 0.850D-03 0.154D-01 0.205D-01 0.240D-02
 Coeff:     -0.828D-01-0.220D-01 0.531D-01 0.127D+00-0.103D-01-0.392D+00
 Coeff:     -0.132D+01 0.416D+00 0.219D+01
 Gap=     0.352 Goal=   None    Shift=    0.000
 Gap=     0.309 Goal=   None    Shift=    0.000
 RMSDP=3.68D-08 MaxDP=3.85D-06 DE=-1.76D-10 OVMax= 1.60D-05

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  2.40D-08    CP:  1.00D+00  1.07D+00  8.38D-01  8.95D-01  1.59D+00
                    CP:  2.05D+00  3.00D+00  3.00D+00  3.00D+00  1.82D+00
                    CP:  1.38D+00  1.80D+00  3.00D+00  3.00D+00  3.00D+00
 E= -3058.39273543961     Delta-E=       -0.000000000055 Rises=F Damp=F
 DIIS: error= 5.80D-08 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -3058.39273543961     IErMin=16 ErrMin= 5.80D-08
 ErrMax= 5.80D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.50D-12 BMatP= 6.08D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.128D-04 0.540D-03-0.710D-03-0.790D-02-0.490D-02 0.304D-01
 Coeff-Com:  0.258D-01-0.303D-01-0.416D-01-0.376D-03 0.168D+00 0.258D+00
 Coeff-Com: -0.229D+00-0.815D+00 0.474D+00 0.117D+01
 Coeff:     -0.128D-04 0.540D-03-0.710D-03-0.790D-02-0.490D-02 0.304D-01
 Coeff:      0.258D-01-0.303D-01-0.416D-01-0.376D-03 0.168D+00 0.258D+00
 Coeff:     -0.229D+00-0.815D+00 0.474D+00 0.117D+01
 Gap=     0.352 Goal=   None    Shift=    0.000
 Gap=     0.309 Goal=   None    Shift=    0.000
 RMSDP=1.67D-08 MaxDP=1.61D-06 DE=-5.55D-11 OVMax= 6.80D-06

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  9.48D-09    CP:  1.00D+00  1.07D+00  8.38D-01  8.95D-01  1.58D+00
                    CP:  2.05D+00  3.00D+00  3.00D+00  3.00D+00  1.83D+00
                    CP:  1.40D+00  1.86D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.54D+00
 E= -3058.39273543948     Delta-E=        0.000000000135 Rises=F Damp=F
 DIIS: error= 3.64D-08 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=16 EnMin= -3058.39273543961     IErMin=17 ErrMin= 3.64D-08
 ErrMax= 3.64D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.62D-13 BMatP= 1.50D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.240D-04 0.500D-03-0.386D-03-0.498D-02-0.465D-02 0.104D-01
 Coeff-Com:  0.205D-01-0.711D-02-0.225D-01-0.176D-01 0.595D-01 0.147D+00
 Coeff-Com:  0.103D+00-0.343D+00-0.141D+00 0.412D+00 0.788D+00
 Coeff:     -0.240D-04 0.500D-03-0.386D-03-0.498D-02-0.465D-02 0.104D-01
 Coeff:      0.205D-01-0.711D-02-0.225D-01-0.176D-01 0.595D-01 0.147D+00
 Coeff:      0.103D+00-0.343D+00-0.141D+00 0.412D+00 0.788D+00
 Gap=     0.352 Goal=   None    Shift=    0.000
 Gap=     0.309 Goal=   None    Shift=    0.000
 RMSDP=3.78D-09 MaxDP=7.03D-07 DE= 1.35D-10 OVMax= 8.77D-07

 Error on total polarization charges =  0.01357
 SCF Done:  E(UBHandHLYP) =  -3058.39273544     A.U. after   17 cycles
            NFock= 17  Conv=0.38D-08     -V/T= 2.0016
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7522 S= 0.5011
 <L.S>= 0.000000000000E+00
 KE= 3.053504919498D+03 PE=-1.239607299146D+04 EE= 3.691739151582D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7522,   after     0.7500
 Leave Link  502 at Fri Apr  2 22:24:02 2021, MaxMem=  4294967296 cpu:     10657.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   673
 NBasis=   673 NAE=    97 NBE=    96 NFC=     0 NFV=     0
 NROrb=    673 NOA=    97 NOB=    96 NVA=   576 NVB=   577

 **** Warning!!: The largest alpha MO coefficient is  0.12020495D+03


 **** Warning!!: The largest beta MO coefficient is  0.11083025D+03

 Leave Link  801 at Fri Apr  2 22:24:02 2021, MaxMem=  4294967296 cpu:         0.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1101.exe)
 Using compressed storage, NAtomX=    47.
 Will process     48 centers per pass.
 Leave Link 1101 at Fri Apr  2 22:24:04 2021, MaxMem=  4294967296 cpu:        31.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Fri Apr  2 22:24:04 2021, MaxMem=  4294967296 cpu:         1.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    47.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966816.
 G2DrvN: will do    48 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     232
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Fri Apr  2 22:45:28 2021, MaxMem=  4294967296 cpu:     20380.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=11111111111111111111111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294965476 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 790000000 NMat= 144 IRICut=     360 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=  144 NMatS0=    144 NMatT0=    0 NMatD0=  144 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are   144 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
    141 vectors produced by pass  0 Test12= 1.11D-13 1.00D-09 XBig12= 1.64D+02 1.55D+00.
 AX will form   141 AO Fock derivatives at one time.
    141 vectors produced by pass  1 Test12= 1.11D-13 1.00D-09 XBig12= 1.42D+01 5.66D-01.
    141 vectors produced by pass  2 Test12= 1.11D-13 1.00D-09 XBig12= 2.99D-01 7.14D-02.
    141 vectors produced by pass  3 Test12= 1.11D-13 1.00D-09 XBig12= 2.68D-03 3.58D-03.
    141 vectors produced by pass  4 Test12= 1.11D-13 1.00D-09 XBig12= 2.32D-05 4.78D-04.
    141 vectors produced by pass  5 Test12= 1.11D-13 1.00D-09 XBig12= 2.08D-07 2.68D-05.
    109 vectors produced by pass  6 Test12= 1.11D-13 1.00D-09 XBig12= 1.44D-09 2.36D-06.
     36 vectors produced by pass  7 Test12= 1.11D-13 1.00D-09 XBig12= 1.22D-11 1.79D-07.
      3 vectors produced by pass  8 Test12= 1.11D-13 1.00D-09 XBig12= 1.62D-13 2.11D-08.
      3 vectors produced by pass  9 Test12= 1.11D-13 1.00D-09 XBig12= 9.28D-15 3.86D-09.
      1 vectors produced by pass 10 Test12= 1.11D-13 1.00D-09 XBig12= 1.15D-15 2.63D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 1.60D-14
 Solved reduced A of dimension   998 with   144 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      229.12 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Sat Apr  3 01:08:41 2021, MaxMem=  4294967296 cpu:    136716.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     232
 Leave Link  701 at Sat Apr  3 01:09:09 2021, MaxMem=  4294967296 cpu:       430.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Sat Apr  3 01:09:09 2021, MaxMem=  4294967296 cpu:         0.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Sat Apr  3 01:22:18 2021, MaxMem=  4294967296 cpu:     12535.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l716.exe)
 Dipole        =-2.91206927D+00 1.72095775D+00-2.35240541D+00
 Polarizability= 2.48481444D+02 7.40762914D+00 2.30688812D+02
                 8.09967555D-01-2.14849955D+00 2.08185591D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000408    0.000005248   -0.000006787
      2        6           0.000000772    0.000003910   -0.000002159
      3        1           0.000000324    0.000004686   -0.000009046
      4        1           0.000000108    0.000003433   -0.000007954
      5        1           0.000001104    0.000008582   -0.000006791
      6        6           0.000000989    0.000004990    0.000001041
      7        1           0.000000557    0.000003403   -0.000000075
      8        1           0.000001124    0.000004217    0.000004669
      9        1           0.000001633    0.000008542    0.000000875
     10        6          -0.000000234   -0.000000854   -0.000001632
     11        1           0.000001184    0.000005600   -0.000000942
     12        6          -0.000001381   -0.000002456   -0.000005649
     13        7          -0.000000112   -0.000001741    0.000002740
     14        1          -0.000000539   -0.000002917   -0.000001764
     15        1           0.000000383    0.000000270    0.000004489
     16        1          -0.000000825   -0.000005159    0.000004573
     17        8          -0.000000737   -0.000002870   -0.000004595
     18        8          -0.000001172   -0.000003535   -0.000008727
     19        1          -0.000001698   -0.000004583   -0.000010843
     20        6          -0.000000784   -0.000003177    0.000000452
     21        6           0.000000460    0.000001092    0.000001468
     22        6           0.000000665    0.000000381    0.000004355
     23        1          -0.000000087   -0.000002544    0.000003904
     24        1           0.000000904    0.000002966    0.000005084
     25        1          -0.000000108   -0.000000740    0.000007843
     26        6           0.000001133    0.000004743    0.000003004
     27        1           0.000000264    0.000002281   -0.000001560
     28        1           0.000001576    0.000007570    0.000003574
     29        1          -0.000003401    0.000006020    0.000000561
     30        1           0.000001032    0.000001124    0.000006481
     31        1          -0.000001126   -0.000005268   -0.000000861
     32       29          -0.000000502   -0.000001814    0.000001380
     33       17           0.000001105   -0.000001071    0.000008856
     34        8          -0.000001148   -0.000008693    0.000001890
     35        8           0.000000861    0.000005316    0.000000697
     36        1           0.000000880    0.000005766    0.000002101
     37        1           0.000005085    0.000004372   -0.000003709
     38        1          -0.000001627   -0.000009844    0.000004409
     39        1          -0.000001979   -0.000010564   -0.000000264
     40        7          -0.000000118   -0.000003477    0.000003283
     41        6          -0.000000261   -0.000003653   -0.000001755
     42        8          -0.000000778   -0.000001533   -0.000007361
     43        8          -0.000001617   -0.000004014   -0.000001984
     44        1          -0.000000125   -0.000000518    0.000004857
     45        1          -0.000000361   -0.000005199    0.000006785
     46        1          -0.000001273   -0.000007410    0.000003680
     47        1          -0.000000559   -0.000000877   -0.000008592
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000010843 RMS     0.000004001
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 GSVD:  received Info=                   1 from GESDD.
 Leave Link  716 at Sat Apr  3 01:22:19 2021, MaxMem=  4294967296 cpu:         7.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.000012020 RMS     0.000002459
 Search for a local minimum.
 Step number   4 out of a maximum of  246
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .24588D-05 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Second derivative matrix not updated -- analytic derivatives used.
 DE= -1.83D-06 DEPred=-1.48D-07 R= 1.24D+01
 TightC=F SS=  1.41D+00  RLast= 9.15D-03 DXNew= 2.5227D-01 2.7447D-02
 Trust test= 1.24D+01 RLast= 9.15D-03 DXMaxT set to 1.50D-01
 ITU=  1  1 -1  0
     Eigenvalues ---    0.00042   0.00081   0.00179   0.00210   0.00244
     Eigenvalues ---    0.00261   0.00295   0.00310   0.00347   0.00396
     Eigenvalues ---    0.00417   0.00442   0.00555   0.00564   0.00642
     Eigenvalues ---    0.00906   0.01231   0.01543   0.01876   0.01943
     Eigenvalues ---    0.02050   0.02543   0.02823   0.03169   0.03427
     Eigenvalues ---    0.03636   0.03736   0.03889   0.03956   0.04291
     Eigenvalues ---    0.04367   0.04377   0.04517   0.04588   0.04660
     Eigenvalues ---    0.04706   0.04719   0.04751   0.04769   0.04856
     Eigenvalues ---    0.04883   0.04957   0.04978   0.05019   0.05074
     Eigenvalues ---    0.05143   0.05426   0.05622   0.05813   0.05844
     Eigenvalues ---    0.05934   0.05960   0.06503   0.06987   0.07673
     Eigenvalues ---    0.08772   0.09335   0.09667   0.09886   0.10588
     Eigenvalues ---    0.11866   0.12692   0.12734   0.12838   0.13090
     Eigenvalues ---    0.13193   0.13503   0.14026   0.14408   0.14481
     Eigenvalues ---    0.15000   0.15336   0.15671   0.15761   0.15842
     Eigenvalues ---    0.15878   0.16003   0.16181   0.18121   0.18309
     Eigenvalues ---    0.18991   0.19647   0.19735   0.19895   0.20868
     Eigenvalues ---    0.21733   0.22427   0.22687   0.23923   0.26062
     Eigenvalues ---    0.26881   0.28082   0.30186   0.30561   0.30685
     Eigenvalues ---    0.31575   0.32144   0.32470   0.33774   0.34215
     Eigenvalues ---    0.35023   0.35047   0.35170   0.35221   0.35282
     Eigenvalues ---    0.35293   0.35345   0.35389   0.35524   0.35708
     Eigenvalues ---    0.35748   0.36154   0.36204   0.36312   0.36464
     Eigenvalues ---    0.36617   0.37523   0.39223   0.41201   0.45939
     Eigenvalues ---    0.46520   0.47660   0.48489   0.49332   0.50497
     Eigenvalues ---    0.55116   0.55167   0.56459   0.56656   0.56759
     Eigenvalues ---    0.56912   0.73995   0.82347   0.93898   1.39349
 En-DIIS/RFO-DIIS IScMMF=        0 using points:     4    3    2    1
 RFO step:  Lambda=-3.42912199D-09.
 NNeg= 0 NP= 4 Switch=  2.50D-03 Rises=F DC= -1.06D-05 SmlDif=  1.00D-05
 RMS Error=  0.1031379094D-04 NUsed= 4 EDIIS=F
 DidBck=T Rises=F RFO-DIIS coefs:    0.77126    0.28093   -0.04048   -0.01172
 Iteration  1 RMS(Cart)=  0.00042314 RMS(Int)=  0.00000004
 Iteration  2 RMS(Cart)=  0.00000007 RMS(Int)=  0.00000003
 ITry= 1 IFail=0 DXMaxC= 1.67D-03 DCOld= 1.00D+10 DXMaxT= 1.50D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.88055   0.00000   0.00000   0.00000   0.00000   2.88055
    R2        2.04909   0.00000   0.00000   0.00000   0.00000   2.04909
    R3        2.05246   0.00000   0.00000   0.00000   0.00000   2.05246
    R4        2.04995   0.00000   0.00000   0.00000   0.00000   2.04995
    R5        2.88521   0.00000   0.00000   0.00000   0.00000   2.88521
    R6        2.92812   0.00000   0.00000   0.00000   0.00000   2.92812
    R7        2.05497   0.00000   0.00000   0.00000   0.00000   2.05497
    R8        2.05371   0.00000   0.00000   0.00000   0.00000   2.05371
    R9        2.05070   0.00000   0.00000   0.00000   0.00000   2.05070
   R10        2.04994   0.00000   0.00000   0.00000   0.00000   2.04994
   R11        2.85443   0.00000   0.00000   0.00000   0.00000   2.85443
   R12        2.76524   0.00000   0.00000   0.00000   0.00000   2.76524
   R13        2.05254   0.00000   0.00000   0.00000   0.00000   2.05254
   R14        2.30279   0.00000   0.00000   0.00000   0.00000   2.30278
   R15        2.45164   0.00000   0.00000   0.00000   0.00000   2.45164
   R16        1.90021   0.00000   0.00000   0.00000   0.00000   1.90021
   R17        1.90362   0.00000   0.00000   0.00000   0.00000   1.90362
   R18        3.83781   0.00000  -0.00002   0.00005   0.00003   3.83784
   R19        1.81662   0.00000   0.00000   0.00000   0.00000   1.81662
   R20        2.90661   0.00000   0.00000   0.00000   0.00000   2.90661
   R21        2.04794   0.00000   0.00000   0.00000   0.00000   2.04794
   R22        2.81570   0.00000   0.00000   0.00000   0.00000   2.81570
   R23        2.85635   0.00000   0.00000   0.00000   0.00000   2.85635
   R24        2.88184   0.00000   0.00000   0.00000   0.00000   2.88184
   R25        2.88073   0.00000   0.00000   0.00000   0.00000   2.88074
   R26        2.05117   0.00000   0.00000   0.00000   0.00000   2.05117
   R27        2.05142   0.00000   0.00000   0.00000   0.00000   2.05142
   R28        2.04859   0.00000   0.00000   0.00000   0.00000   2.04859
   R29        2.05498   0.00000   0.00000   0.00000   0.00000   2.05498
   R30        2.04897   0.00000   0.00000   0.00000   0.00000   2.04897
   R31        2.05165   0.00000  -0.00001   0.00000   0.00000   2.05165
   R32        2.05302   0.00000  -0.00001   0.00001   0.00000   2.05302
   R33        4.31381   0.00000   0.00000   0.00002   0.00002   4.31382
   R34        3.85590   0.00000   0.00004  -0.00005   0.00000   3.85589
   R35        3.84816   0.00000   0.00004  -0.00004  -0.00001   3.84815
   R36        4.23561   0.00000   0.00002   0.00009   0.00011   4.23573
   R37        1.80564   0.00000   0.00000   0.00000   0.00000   1.80564
   R38        1.80566   0.00000   0.00000   0.00000   0.00000   1.80566
   R39        1.80642   0.00000   0.00000   0.00000   0.00000   1.80642
   R40        1.80648   0.00000   0.00000   0.00000   0.00000   1.80648
   R41        1.94384   0.00000   0.00000   0.00000   0.00000   1.94384
   R42        1.91565   0.00000   0.00000   0.00000   0.00000   1.91565
   R43        1.91597   0.00000   0.00001   0.00000   0.00000   1.91597
   R44        2.47434   0.00000   0.00000   0.00000   0.00000   2.47434
   R45        2.26484   0.00000   0.00000   0.00000   0.00000   2.26484
   R46        1.81479   0.00000   0.00000   0.00000   0.00000   1.81479
    A1        1.96587   0.00000   0.00000   0.00000   0.00000   1.96587
    A2        1.94578   0.00000   0.00000   0.00000   0.00000   1.94578
    A3        1.90174   0.00000   0.00000   0.00000   0.00000   1.90174
    A4        1.88848   0.00000   0.00000   0.00000   0.00000   1.88848
    A5        1.87562   0.00000   0.00000   0.00000   0.00000   1.87562
    A6        1.88336   0.00000   0.00000   0.00000   0.00000   1.88336
    A7        1.91740   0.00000   0.00000   0.00000   0.00000   1.91740
    A8        1.98837   0.00000   0.00000   0.00001   0.00000   1.98837
    A9        1.88867   0.00000   0.00000   0.00000   0.00000   1.88866
   A10        1.91043   0.00000   0.00000   0.00000   0.00000   1.91043
   A11        1.90108   0.00000   0.00000   0.00000   0.00000   1.90108
   A12        1.85526   0.00000   0.00000   0.00000   0.00000   1.85526
   A13        1.92941   0.00000   0.00000   0.00000   0.00000   1.92941
   A14        1.97678   0.00000   0.00000   0.00000   0.00000   1.97678
   A15        1.91371   0.00000   0.00000   0.00000   0.00000   1.91371
   A16        1.88306   0.00000   0.00000   0.00000   0.00000   1.88306
   A17        1.88578   0.00000   0.00000   0.00000   0.00000   1.88578
   A18        1.87210   0.00000   0.00000   0.00000   0.00000   1.87210
   A19        1.95678   0.00000  -0.00001   0.00000  -0.00001   1.95677
   A20        1.92909   0.00000   0.00001   0.00000   0.00000   1.92909
   A21        1.89591   0.00000   0.00000   0.00000   0.00000   1.89591
   A22        1.86318   0.00000   0.00000   0.00001   0.00001   1.86319
   A23        1.86340   0.00000   0.00000   0.00000   0.00000   1.86340
   A24        1.95517   0.00000   0.00000   0.00000   0.00000   1.95517
   A25        2.14931   0.00000   0.00000   0.00000   0.00000   2.14932
   A26        2.00754   0.00000   0.00000   0.00000   0.00000   2.00754
   A27        2.12630   0.00000   0.00000   0.00000   0.00000   2.12630
   A28        1.93674   0.00000   0.00000   0.00000   0.00000   1.93674
   A29        1.93753   0.00000   0.00000   0.00000   0.00000   1.93753
   A30        1.85971   0.00000   0.00000   0.00000   0.00000   1.85971
   A31        2.06617   0.00000   0.00000   0.00000   0.00000   2.06617
   A32        1.93238   0.00000   0.00000   0.00000   0.00000   1.93238
   A33        1.89930   0.00000   0.00000   0.00001   0.00001   1.89931
   A34        1.96984   0.00000   0.00000   0.00000  -0.00001   1.96983
   A35        1.97252   0.00000   0.00000  -0.00001  -0.00001   1.97252
   A36        1.86038   0.00000   0.00000   0.00000   0.00000   1.86039
   A37        1.88219   0.00000  -0.00002   0.00001  -0.00001   1.88218
   A38        1.87447   0.00000   0.00002  -0.00001   0.00001   1.87448
   A39        1.94066   0.00000   0.00000   0.00000   0.00001   1.94067
   A40        1.97785   0.00001   0.00000  -0.00001  -0.00001   1.97783
   A41        1.81323   0.00000   0.00000   0.00000   0.00000   1.81323
   A42        1.95298   0.00000   0.00000   0.00001   0.00001   1.95299
   A43        1.88010   0.00000   0.00000   0.00000   0.00000   1.88010
   A44        1.89041   0.00000   0.00000   0.00000   0.00000   1.89040
   A45        1.94963   0.00000   0.00000   0.00000   0.00000   1.94963
   A46        1.90820   0.00000   0.00000   0.00000   0.00000   1.90820
   A47        1.96197   0.00000  -0.00001   0.00001   0.00000   1.96197
   A48        1.88425   0.00000   0.00000   0.00000   0.00000   1.88425
   A49        1.89520   0.00000   0.00000   0.00000   0.00000   1.89519
   A50        1.86097   0.00000   0.00001   0.00000   0.00000   1.86097
   A51        1.90760   0.00000   0.00000   0.00000   0.00000   1.90760
   A52        1.95544   0.00000   0.00000  -0.00001  -0.00001   1.95543
   A53        1.95953   0.00000   0.00001   0.00000   0.00001   1.95954
   A54        1.87509   0.00000   0.00000   0.00000   0.00000   1.87509
   A55        1.87278   0.00000   0.00001   0.00000   0.00000   1.87278
   A56        1.88972   0.00000  -0.00002   0.00001  -0.00001   1.88971
   A57        1.50978   0.00000  -0.00004  -0.00002  -0.00006   1.50973
   A58        1.53536   0.00000  -0.00001   0.00005   0.00005   1.53541
   A59        1.61399  -0.00001  -0.00001   0.00000  -0.00001   1.61398
   A60        1.60674   0.00001   0.00007  -0.00005   0.00002   1.60676
   A61        1.61785   0.00001   0.00012  -0.00006   0.00006   1.61791
   A62        2.04479   0.00000  -0.00003   0.00004   0.00001   2.04480
   A63        2.08824   0.00000   0.00000   0.00001   0.00001   2.08825
   A64        1.88125   0.00000   0.00000   0.00001   0.00000   1.88126
   A65        2.00891   0.00000   0.00004  -0.00007  -0.00003   2.00888
   A66        2.07017   0.00000   0.00004  -0.00003   0.00001   2.07018
   A67        1.87690   0.00000   0.00001  -0.00002  -0.00001   1.87689
   A68        1.98304   0.00000  -0.00002   0.00000  -0.00002   1.98302
   A69        1.93477  -0.00001  -0.00001   0.00000  -0.00001   1.93476
   A70        1.93600   0.00000  -0.00001   0.00001  -0.00001   1.93599
   A71        1.88457   0.00000   0.00003  -0.00001   0.00002   1.88459
   A72        1.85560   0.00000   0.00002   0.00000   0.00002   1.85562
   A73        1.86419   0.00000  -0.00001   0.00000   0.00000   1.86418
   A74        1.94715   0.00000  -0.00001   0.00000  -0.00001   1.94714
   A75        2.15916   0.00000   0.00001  -0.00001   0.00001   2.15916
   A76        2.17688   0.00000   0.00000   0.00000   0.00000   2.17688
   A77        1.92569   0.00000   0.00000   0.00000   0.00000   1.92569
   A78        3.14210   0.00001   0.00006   0.00001   0.00007   3.14217
   A79        3.22073   0.00000   0.00005  -0.00004   0.00001   3.22074
   A80        3.09041  -0.00001  -0.00032   0.00009  -0.00023   3.09018
   A81        3.04460   0.00000   0.00000  -0.00008  -0.00008   3.04452
   A82        3.32533   0.00000  -0.00006  -0.00008  -0.00014   3.32520
   A83        2.88764  -0.00001   0.00034  -0.00012   0.00022   2.88786
    D1       -3.00300   0.00000   0.00000   0.00000   0.00000  -3.00300
    D2        1.12972   0.00000   0.00001  -0.00001   0.00000   1.12972
    D3       -0.92946   0.00000   0.00001  -0.00001   0.00000  -0.92945
    D4        1.15333   0.00000   0.00001   0.00000   0.00000   1.15334
    D5       -0.99713   0.00000   0.00001  -0.00001   0.00000  -0.99713
    D6       -3.05631   0.00000   0.00001  -0.00001   0.00000  -3.05631
    D7       -0.92344   0.00000   0.00001   0.00000   0.00000  -0.92344
    D8       -3.07391   0.00000   0.00001  -0.00001   0.00000  -3.07390
    D9        1.15010   0.00000   0.00001  -0.00001   0.00000   1.15011
   D10       -1.03885   0.00000   0.00002  -0.00003  -0.00001  -1.03887
   D11        3.12875   0.00000   0.00002  -0.00003  -0.00001   3.12874
   D12        1.03844   0.00000   0.00002  -0.00003  -0.00001   1.03843
   D13        1.15673   0.00000   0.00001  -0.00002  -0.00001   1.15672
   D14       -0.95885   0.00000   0.00001  -0.00002  -0.00001  -0.95886
   D15       -3.04916   0.00000   0.00001  -0.00002  -0.00001  -3.04917
   D16       -3.10475   0.00000   0.00001  -0.00002  -0.00001  -3.10476
   D17        1.06286   0.00000   0.00001  -0.00002  -0.00001   1.06285
   D18       -1.02745   0.00000   0.00001  -0.00002  -0.00001  -1.02746
   D19       -0.78742   0.00000  -0.00004   0.00003  -0.00001  -0.78743
   D20       -2.86389   0.00000  -0.00004   0.00003  -0.00002  -2.86391
   D21        1.26761   0.00000  -0.00004   0.00003  -0.00001   1.26760
   D22       -2.94167   0.00000  -0.00003   0.00003  -0.00001  -2.94168
   D23        1.26504   0.00000  -0.00004   0.00002  -0.00002   1.26503
   D24       -0.88664   0.00000  -0.00004   0.00002  -0.00001  -0.88665
   D25        1.29084   0.00000  -0.00004   0.00003  -0.00001   1.29083
   D26       -0.78563   0.00000  -0.00004   0.00002  -0.00002  -0.78564
   D27       -2.93731   0.00000  -0.00004   0.00003  -0.00001  -2.93732
   D28       -1.70356   0.00000   0.00002  -0.00001   0.00001  -1.70355
   D29        1.44542   0.00000   0.00001  -0.00001   0.00000   1.44543
   D30        0.41131   0.00000   0.00002  -0.00001   0.00002   0.41133
   D31       -2.72289   0.00000   0.00002  -0.00001   0.00001  -2.72288
   D32        2.50532   0.00000   0.00002   0.00000   0.00002   2.50534
   D33       -0.62888   0.00000   0.00002  -0.00001   0.00001  -0.62887
   D34       -0.46735   0.00000   0.00004   0.00005   0.00009  -0.46726
   D35       -2.53202   0.00000   0.00004   0.00005   0.00009  -2.53192
   D36       -2.59974   0.00000   0.00005   0.00005   0.00010  -2.59964
   D37        1.61878   0.00000   0.00005   0.00005   0.00010   1.61888
   D38        1.64958   0.00000   0.00005   0.00004   0.00009   1.64967
   D39       -0.41508   0.00000   0.00004   0.00005   0.00009  -0.41499
   D40       -0.14537   0.00000  -0.00009  -0.00005  -0.00013  -0.14550
   D41        2.98834   0.00000  -0.00008  -0.00004  -0.00012   2.98822
   D42       -3.11948   0.00000   0.00000   0.00000   0.00000  -3.11947
   D43        0.02940   0.00000  -0.00001   0.00000   0.00000   0.02940
   D44       -1.71962   0.00000   0.00011   0.00008   0.00019  -1.71944
   D45        1.59727   0.00000   0.00004   0.00000   0.00004   1.59732
   D46       -3.01999   0.00000   0.00036   0.00004   0.00039  -3.01960
   D47        0.99519   0.00000  -0.00005   0.00003  -0.00002   0.99517
   D48       -3.07027   0.00000  -0.00005   0.00004  -0.00001  -3.07028
   D49       -1.02252   0.00000  -0.00005   0.00003  -0.00002  -1.02254
   D50       -1.06619   0.00000  -0.00005   0.00003  -0.00002  -1.06621
   D51        1.15153   0.00000  -0.00005   0.00003  -0.00001   1.15152
   D52       -3.08390   0.00000  -0.00005   0.00003  -0.00002  -3.08392
   D53        3.08555   0.00000  -0.00007   0.00005  -0.00002   3.08553
   D54       -0.97991   0.00000  -0.00008   0.00006  -0.00002  -0.97993
   D55        1.06784   0.00000  -0.00008   0.00005  -0.00003   1.06781
   D56       -1.25765  -0.00001   0.00018  -0.00011   0.00007  -1.25758
   D57        0.86830  -0.00001   0.00020  -0.00013   0.00007   0.86837
   D58        2.93631  -0.00001   0.00017  -0.00012   0.00006   2.93637
   D59        2.94151   0.00000   0.00018  -0.00013   0.00006   2.94157
   D60       -1.21572   0.00000   0.00020  -0.00014   0.00006  -1.21566
   D61        0.85229   0.00000   0.00018  -0.00013   0.00005   0.85234
   D62        0.92800   0.00000   0.00019  -0.00013   0.00006   0.92806
   D63        3.05394   0.00000   0.00021  -0.00015   0.00006   3.05401
   D64       -1.16123   0.00000   0.00019  -0.00014   0.00005  -1.16118
   D65       -1.08216   0.00000   0.00002   0.00000   0.00002  -1.08214
   D66        2.05938   0.00000   0.00003  -0.00001   0.00003   2.05940
   D67        1.01799   0.00000   0.00000   0.00002   0.00002   1.01802
   D68       -2.12365   0.00000   0.00002   0.00001   0.00003  -2.12362
   D69        3.01699   0.00000   0.00001   0.00002   0.00003   3.01702
   D70       -0.12465   0.00000   0.00002   0.00001   0.00003  -0.12462
   D71       -0.87747   0.00000  -0.00008   0.00002  -0.00006  -0.87753
   D72       -2.96191   0.00000  -0.00008   0.00002  -0.00006  -2.96197
   D73        1.25815   0.00000  -0.00008   0.00002  -0.00006   1.25809
   D74       -3.10871   0.00000  -0.00007   0.00002  -0.00005  -3.10877
   D75        1.09003   0.00000  -0.00008   0.00002  -0.00005   1.08998
   D76       -0.97309   0.00000  -0.00008   0.00003  -0.00005  -0.97315
   D77        1.09852   0.00000  -0.00007   0.00002  -0.00006   1.09846
   D78       -0.98592   0.00000  -0.00008   0.00002  -0.00005  -0.98597
   D79       -3.04905   0.00000  -0.00008   0.00002  -0.00006  -3.04910
   D80        3.10193   0.00000  -0.00012   0.00005  -0.00007   3.10186
   D81        1.02567   0.00000  -0.00012   0.00005  -0.00007   1.02559
   D82       -1.10530   0.00000  -0.00011   0.00004  -0.00006  -1.10536
   D83       -0.97001   0.00000  -0.00012   0.00005  -0.00007  -0.97008
   D84       -3.04628   0.00000  -0.00012   0.00006  -0.00007  -3.04634
   D85        1.10594   0.00000  -0.00011   0.00005  -0.00006   1.10588
   D86        1.09983   0.00000  -0.00012   0.00005  -0.00006   1.09977
   D87       -0.97643   0.00000  -0.00012   0.00006  -0.00006  -0.97649
   D88       -3.10740   0.00000  -0.00011   0.00005  -0.00005  -3.10745
   D89       -1.29630   0.00000   0.00023  -0.00004   0.00019  -1.29611
   D90        1.66156   0.00000   0.00029   0.00004   0.00033   1.66188
   D91       -2.98905   0.00000  -0.00025   0.00009  -0.00016  -2.98921
   D92       -0.66084   0.00000  -0.00029   0.00017  -0.00012  -0.66097
   D93        0.05713   0.00000  -0.00024   0.00002  -0.00023   0.05690
   D94        2.38534   0.00000  -0.00028   0.00009  -0.00019   2.38515
   D95       -0.98925  -0.00001  -0.00034   0.00003  -0.00030  -0.98955
   D96        3.02913  -0.00001  -0.00030   0.00002  -0.00028   3.02885
   D97        1.10140  -0.00001  -0.00040   0.00006  -0.00034   1.10106
   D98        0.07246   0.00000  -0.00010  -0.00003  -0.00013   0.07233
   D99       -2.12757   0.00000  -0.00023   0.00007  -0.00015  -2.12772
   D100       2.33028   0.00000  -0.00008   0.00006  -0.00002   2.33026
   D101       0.13026   0.00000  -0.00021   0.00016  -0.00005   0.13021
   D102       3.05424   0.00000   0.00016  -0.00014   0.00003   3.05427
   D103       0.79593   0.00000   0.00007   0.00000   0.00006   0.79599
   D104       0.00964   0.00000   0.00016  -0.00006   0.00011   0.00975
   D105      -2.24867   0.00000   0.00007   0.00008   0.00014  -2.24853
   D106       3.13219   0.00000   0.00003  -0.00002   0.00001   3.13220
   D107      -0.00935   0.00000   0.00002  -0.00001   0.00001  -0.00934
         Item               Value     Threshold  Converged?
 Maximum Force            0.000012     0.000450     YES
 RMS     Force            0.000002     0.000300     YES
 Maximum Displacement     0.001666     0.001800     YES
 RMS     Displacement     0.000423     0.001200     YES
 Predicted change in Energy=-7.616554D-09
 Optimization completed.
    -- Stationary point found.
                           ----------------------------
                           !   Optimized Parameters   !
                           ! (Angstroms and Degrees)  !
 --------------------------                            --------------------------
 ! Name  Definition              Value          Derivative Info.                !
 --------------------------------------------------------------------------------
 ! R1    R(1,2)                  1.5243         -DE/DX =    0.0                 !
 ! R2    R(1,3)                  1.0843         -DE/DX =    0.0                 !
 ! R3    R(1,4)                  1.0861         -DE/DX =    0.0                 !
 ! R4    R(1,5)                  1.0848         -DE/DX =    0.0                 !
 ! R5    R(2,6)                  1.5268         -DE/DX =    0.0                 !
 ! R6    R(2,10)                 1.5495         -DE/DX =    0.0                 !
 ! R7    R(2,11)                 1.0874         -DE/DX =    0.0                 !
 ! R8    R(6,7)                  1.0868         -DE/DX =    0.0                 !
 ! R9    R(6,8)                  1.0852         -DE/DX =    0.0                 !
 ! R10   R(6,9)                  1.0848         -DE/DX =    0.0                 !
 ! R11   R(10,12)                1.5105         -DE/DX =    0.0                 !
 ! R12   R(10,13)                1.4633         -DE/DX =    0.0                 !
 ! R13   R(10,14)                1.0862         -DE/DX =    0.0                 !
 ! R14   R(12,17)                1.2186         -DE/DX =    0.0                 !
 ! R15   R(12,18)                1.2974         -DE/DX =    0.0                 !
 ! R16   R(13,15)                1.0055         -DE/DX =    0.0                 !
 ! R17   R(13,16)                1.0074         -DE/DX =    0.0                 !
 ! R18   R(17,32)                2.0309         -DE/DX =    0.0                 !
 ! R19   R(18,19)                0.9613         -DE/DX =    0.0                 !
 ! R20   R(20,21)                1.5381         -DE/DX =    0.0                 !
 ! R21   R(20,31)                1.0837         -DE/DX =    0.0                 !
 ! R22   R(20,40)                1.49           -DE/DX =    0.0                 !
 ! R23   R(20,41)                1.5115         -DE/DX =    0.0                 !
 ! R24   R(21,22)                1.525          -DE/DX =    0.0                 !
 ! R25   R(21,26)                1.5244         -DE/DX =    0.0                 !
 ! R26   R(21,27)                1.0854         -DE/DX =    0.0                 !
 ! R27   R(22,23)                1.0856         -DE/DX =    0.0                 !
 ! R28   R(22,24)                1.0841         -DE/DX =    0.0                 !
 ! R29   R(22,25)                1.0874         -DE/DX =    0.0                 !
 ! R30   R(26,28)                1.0843         -DE/DX =    0.0                 !
 ! R31   R(26,29)                1.0857         -DE/DX =    0.0                 !
 ! R32   R(26,30)                1.0864         -DE/DX =    0.0                 !
 ! R33   R(32,33)                2.2828         -DE/DX =    0.0                 !
 ! R34   R(32,34)                2.0405         -DE/DX =    0.0                 !
 ! R35   R(32,35)                2.0364         -DE/DX =    0.0                 !
 ! R36   R(33,44)                2.2414         -DE/DX =    0.0                 !
 ! R37   R(34,38)                0.9555         -DE/DX =    0.0                 !
 ! R38   R(34,39)                0.9555         -DE/DX =    0.0                 !
 ! R39   R(35,36)                0.9559         -DE/DX =    0.0                 !
 ! R40   R(35,37)                0.9559         -DE/DX =    0.0                 !
 ! R41   R(40,44)                1.0286         -DE/DX =    0.0                 !
 ! R42   R(40,45)                1.0137         -DE/DX =    0.0                 !
 ! R43   R(40,46)                1.0139         -DE/DX =    0.0                 !
 ! R44   R(41,42)                1.3094         -DE/DX =    0.0                 !
 ! R45   R(41,43)                1.1985         -DE/DX =    0.0                 !
 ! R46   R(42,47)                0.9603         -DE/DX =    0.0                 !
 ! A1    A(2,1,3)              112.6358         -DE/DX =    0.0                 !
 ! A2    A(2,1,4)              111.485          -DE/DX =    0.0                 !
 ! A3    A(2,1,5)              108.9618         -DE/DX =    0.0                 !
 ! A4    A(3,1,4)              108.2018         -DE/DX =    0.0                 !
 ! A5    A(3,1,5)              107.4649         -DE/DX =    0.0                 !
 ! A6    A(4,1,5)              107.9088         -DE/DX =    0.0                 !
 ! A7    A(1,2,6)              109.8587         -DE/DX =    0.0                 !
 ! A8    A(1,2,10)             113.9255         -DE/DX =    0.0                 !
 ! A9    A(1,2,11)             108.2126         -DE/DX =    0.0                 !
 ! A10   A(6,2,10)             109.4596         -DE/DX =    0.0                 !
 ! A11   A(6,2,11)             108.9237         -DE/DX =    0.0                 !
 ! A12   A(10,2,11)            106.2985         -DE/DX =    0.0                 !
 ! A13   A(2,6,7)              110.5473         -DE/DX =    0.0                 !
 ! A14   A(2,6,8)              113.2611         -DE/DX =    0.0                 !
 ! A15   A(2,6,9)              109.6476         -DE/DX =    0.0                 !
 ! A16   A(7,6,8)              107.8912         -DE/DX =    0.0                 !
 ! A17   A(7,6,9)              108.047          -DE/DX =    0.0                 !
 ! A18   A(8,6,9)              107.2632         -DE/DX =    0.0                 !
 ! A19   A(2,10,12)            112.1152         -DE/DX =    0.0                 !
 ! A20   A(2,10,13)            110.5288         -DE/DX =    0.0                 !
 ! A21   A(2,10,14)            108.6276         -DE/DX =    0.0                 !
 ! A22   A(12,10,13)           106.7526         -DE/DX =    0.0                 !
 ! A23   A(12,10,14)           106.7647         -DE/DX =    0.0                 !
 ! A24   A(13,10,14)           112.0232         -DE/DX =    0.0                 !
 ! A25   A(10,12,17)           123.1466         -DE/DX =    0.0                 !
 ! A26   A(10,12,18)           115.0238         -DE/DX =    0.0                 !
 ! A27   A(17,12,18)           121.8282         -DE/DX =    0.0                 !
 ! A28   A(10,13,15)           110.9668         -DE/DX =    0.0                 !
 ! A29   A(10,13,16)           111.0123         -DE/DX =    0.0                 !
 ! A30   A(15,13,16)           106.5534         -DE/DX =    0.0                 !
 ! A31   A(12,17,32)           118.383          -DE/DX =    0.0                 !
 ! A32   A(12,18,19)           110.7174         -DE/DX =    0.0                 !
 ! A33   A(21,20,31)           108.8219         -DE/DX =    0.0                 !
 ! A34   A(21,20,40)           112.8634         -DE/DX =    0.0                 !
 ! A35   A(21,20,41)           113.0173         -DE/DX =    0.0                 !
 ! A36   A(31,20,40)           106.5922         -DE/DX =    0.0                 !
 ! A37   A(31,20,41)           107.8416         -DE/DX =    0.0                 !
 ! A38   A(40,20,41)           107.3994         -DE/DX =    0.0                 !
 ! A39   A(20,21,22)           111.1916         -DE/DX =    0.0                 !
 ! A40   A(20,21,26)           113.3222         -DE/DX =    0.0                 !
 ! A41   A(20,21,27)           103.8903         -DE/DX =    0.0                 !
 ! A42   A(22,21,26)           111.8976         -DE/DX =    0.0                 !
 ! A43   A(22,21,27)           107.7218         -DE/DX =    0.0                 !
 ! A44   A(26,21,27)           108.3123         -DE/DX =    0.0                 !
 ! A45   A(21,22,23)           111.7056         -DE/DX =    0.0                 !
 ! A46   A(21,22,24)           109.3316         -DE/DX =    0.0                 !
 ! A47   A(21,22,25)           112.4126         -DE/DX =    0.0                 !
 ! A48   A(23,22,24)           107.9597         -DE/DX =    0.0                 !
 ! A49   A(23,22,25)           108.5867         -DE/DX =    0.0                 !
 ! A50   A(24,22,25)           106.6259         -DE/DX =    0.0                 !
 ! A51   A(21,26,28)           109.2974         -DE/DX =    0.0                 !
 ! A52   A(21,26,29)           112.0383         -DE/DX =    0.0                 !
 ! A53   A(21,26,30)           112.2731         -DE/DX =    0.0                 !
 ! A54   A(28,26,29)           107.4347         -DE/DX =    0.0                 !
 ! A55   A(28,26,30)           107.3026         -DE/DX =    0.0                 !
 ! A56   A(29,26,30)           108.2729         -DE/DX =    0.0                 !
 ! A57   A(17,32,34)            86.5043         -DE/DX =    0.0                 !
 ! A58   A(17,32,35)            87.9696         -DE/DX =    0.0                 !
 ! A59   A(33,32,34)            92.4748         -DE/DX =    0.0                 !
 ! A60   A(33,32,35)            92.0594         -DE/DX =    0.0                 !
 ! A61   A(32,33,44)            92.6959         -DE/DX =    0.0                 !
 ! A62   A(32,34,38)           117.1576         -DE/DX =    0.0                 !
 ! A63   A(32,34,39)           119.6471         -DE/DX =    0.0                 !
 ! A64   A(38,34,39)           107.7879         -DE/DX =    0.0                 !
 ! A65   A(32,35,36)           115.1022         -DE/DX =    0.0                 !
 ! A66   A(32,35,37)           118.6122         -DE/DX =    0.0                 !
 ! A67   A(36,35,37)           107.5385         -DE/DX =    0.0                 !
 ! A68   A(20,40,44)           113.62           -DE/DX =    0.0                 !
 ! A69   A(20,40,45)           110.8541         -DE/DX =    0.0                 !
 ! A70   A(20,40,46)           110.9247         -DE/DX =    0.0                 !
 ! A71   A(44,40,45)           107.9777         -DE/DX =    0.0                 !
 ! A72   A(44,40,46)           106.318          -DE/DX =    0.0                 !
 ! A73   A(45,40,46)           106.8099         -DE/DX =    0.0                 !
 ! A74   A(20,41,42)           111.5632         -DE/DX =    0.0                 !
 ! A75   A(20,41,43)           123.7105         -DE/DX =    0.0                 !
 ! A76   A(42,41,43)           124.7263         -DE/DX =    0.0                 !
 ! A77   A(41,42,47)           110.3337         -DE/DX =    0.0                 !
 ! A78   L(17,32,33,35,-1)     180.029          -DE/DX =    0.0                 !
 ! A79   L(34,32,35,33,-1)     184.5342         -DE/DX =    0.0                 !
 ! A80   L(33,44,40,19,-1)     177.0675         -DE/DX =    0.0                 !
 ! A81   L(17,32,33,35,-2)     174.443          -DE/DX =    0.0                 !
 ! A82   L(34,32,35,33,-2)     190.5275         -DE/DX =    0.0                 !
 ! A83   L(33,44,40,19,-2)     165.4496         -DE/DX =    0.0                 !
 ! D1    D(3,1,2,6)           -172.0593         -DE/DX =    0.0                 !
 ! D2    D(3,1,2,10)            64.7281         -DE/DX =    0.0                 !
 ! D3    D(3,1,2,11)           -53.2539         -DE/DX =    0.0                 !
 ! D4    D(4,1,2,6)             66.0811         -DE/DX =    0.0                 !
 ! D5    D(4,1,2,10)           -57.1315         -DE/DX =    0.0                 !
 ! D6    D(4,1,2,11)          -175.1135         -DE/DX =    0.0                 !
 ! D7    D(5,1,2,6)            -52.9093         -DE/DX =    0.0                 !
 ! D8    D(5,1,2,10)          -176.1219         -DE/DX =    0.0                 !
 ! D9    D(5,1,2,11)            65.8961         -DE/DX =    0.0                 !
 ! D10   D(1,2,6,7)            -59.522          -DE/DX =    0.0                 !
 ! D11   D(1,2,6,8)            179.2641         -DE/DX =    0.0                 !
 ! D12   D(1,2,6,9)             59.4982         -DE/DX =    0.0                 !
 ! D13   D(10,2,6,7)            66.2758         -DE/DX =    0.0                 !
 ! D14   D(10,2,6,8)           -54.938          -DE/DX =    0.0                 !
 ! D15   D(10,2,6,9)          -174.704          -DE/DX =    0.0                 !
 ! D16   D(11,2,6,7)          -177.889          -DE/DX =    0.0                 !
 ! D17   D(11,2,6,8)            60.8971         -DE/DX =    0.0                 !
 ! D18   D(11,2,6,9)           -58.8688         -DE/DX =    0.0                 !
 ! D19   D(1,2,10,12)          -45.116          -DE/DX =    0.0                 !
 ! D20   D(1,2,10,13)         -164.0888         -DE/DX =    0.0                 !
 ! D21   D(1,2,10,14)           72.6289         -DE/DX =    0.0                 !
 ! D22   D(6,2,10,12)         -168.5455         -DE/DX =    0.0                 !
 ! D23   D(6,2,10,13)           72.4817         -DE/DX =    0.0                 !
 ! D24   D(6,2,10,14)          -50.8006         -DE/DX =    0.0                 !
 ! D25   D(11,2,10,12)          73.9598         -DE/DX =    0.0                 !
 ! D26   D(11,2,10,13)         -45.0131         -DE/DX =    0.0                 !
 ! D27   D(11,2,10,14)        -168.2953         -DE/DX =    0.0                 !
 ! D28   D(2,10,12,17)         -97.6069         -DE/DX =    0.0                 !
 ! D29   D(2,10,12,18)          82.8166         -DE/DX =    0.0                 !
 ! D30   D(13,10,12,17)         23.5663         -DE/DX =    0.0                 !
 ! D31   D(13,10,12,18)       -156.0102         -DE/DX =    0.0                 !
 ! D32   D(14,10,12,17)        143.5441         -DE/DX =    0.0                 !
 ! D33   D(14,10,12,18)        -36.0324         -DE/DX =    0.0                 !
 ! D34   D(2,10,13,15)         -26.7772         -DE/DX =    0.0                 !
 ! D35   D(2,10,13,16)        -145.0738         -DE/DX =    0.0                 !
 ! D36   D(12,10,13,15)       -148.954          -DE/DX =    0.0                 !
 ! D37   D(12,10,13,16)         92.7494         -DE/DX =    0.0                 !
 ! D38   D(14,10,13,15)         94.5141         -DE/DX =    0.0                 !
 ! D39   D(14,10,13,16)        -23.7825         -DE/DX =    0.0                 !
 ! D40   D(10,12,17,32)         -8.3288         -DE/DX =    0.0                 !
 ! D41   D(18,12,17,32)        171.2195         -DE/DX =    0.0                 !
 ! D42   D(10,12,18,19)       -178.7328         -DE/DX =    0.0                 !
 ! D43   D(17,12,18,19)          1.6845         -DE/DX =    0.0                 !
 ! D44   D(12,17,32,34)        -98.5271         -DE/DX =    0.0                 !
 ! D45   D(12,17,32,35)         91.517          -DE/DX =    0.0                 !
 ! D46   D(12,17,33,44)       -173.0326         -DE/DX =    0.0                 !
 ! D47   D(31,20,21,22)         57.0201         -DE/DX =    0.0                 !
 ! D48   D(31,20,21,26)       -175.9136         -DE/DX =    0.0                 !
 ! D49   D(31,20,21,27)        -58.5862         -DE/DX =    0.0                 !
 ! D50   D(40,20,21,22)        -61.0882         -DE/DX =    0.0                 !
 ! D51   D(40,20,21,26)         65.978          -DE/DX =    0.0                 !
 ! D52   D(40,20,21,27)       -176.6945         -DE/DX =    0.0                 !
 ! D53   D(41,20,21,22)        176.789          -DE/DX =    0.0                 !
 ! D54   D(41,20,21,26)        -56.1448         -DE/DX =    0.0                 !
 ! D55   D(41,20,21,27)         61.1826         -DE/DX =    0.0                 !
 ! D56   D(21,20,40,44)        -72.0579         -DE/DX =    0.0                 !
 ! D57   D(21,20,40,45)         49.75           -DE/DX =    0.0                 !
 ! D58   D(21,20,40,46)        168.2383         -DE/DX =    0.0                 !
 ! D59   D(31,20,40,44)        168.5364         -DE/DX =    0.0                 !
 ! D60   D(31,20,40,45)        -69.6557         -DE/DX =    0.0                 !
 ! D61   D(31,20,40,46)         48.8326         -DE/DX =    0.0                 !
 ! D62   D(41,20,40,44)         53.1702         -DE/DX =    0.0                 !
 ! D63   D(41,20,40,45)        174.9781         -DE/DX =    0.0                 !
 ! D64   D(41,20,40,46)        -66.5336         -DE/DX =    0.0                 !
 ! D65   D(21,20,41,42)        -62.0035         -DE/DX =    0.0                 !
 ! D66   D(21,20,41,43)        117.9936         -DE/DX =    0.0                 !
 ! D67   D(31,20,41,42)         58.3268         -DE/DX =    0.0                 !
 ! D68   D(31,20,41,43)       -121.6761         -DE/DX =    0.0                 !
 ! D69   D(40,20,41,42)        172.8608         -DE/DX =    0.0                 !
 ! D70   D(40,20,41,43)         -7.1422         -DE/DX =    0.0                 !
 ! D71   D(20,21,22,23)        -50.2753         -DE/DX =    0.0                 !
 ! D72   D(20,21,22,24)       -169.705          -DE/DX =    0.0                 !
 ! D73   D(20,21,22,25)         72.0867         -DE/DX =    0.0                 !
 ! D74   D(26,21,22,23)       -178.1161         -DE/DX =    0.0                 !
 ! D75   D(26,21,22,24)         62.4542         -DE/DX =    0.0                 !
 ! D76   D(26,21,22,25)        -55.7541         -DE/DX =    0.0                 !
 ! D77   D(27,21,22,23)         62.9405         -DE/DX =    0.0                 !
 ! D78   D(27,21,22,24)        -56.4891         -DE/DX =    0.0                 !
 ! D79   D(27,21,22,25)       -174.6974         -DE/DX =    0.0                 !
 ! D80   D(20,21,26,28)        177.7276         -DE/DX =    0.0                 !
 ! D81   D(20,21,26,29)         58.7663         -DE/DX =    0.0                 !
 ! D82   D(20,21,26,30)        -63.3292         -DE/DX =    0.0                 !
 ! D83   D(22,21,26,28)        -55.5777         -DE/DX =    0.0                 !
 ! D84   D(22,21,26,29)       -174.5389         -DE/DX =    0.0                 !
 ! D85   D(22,21,26,30)         63.3656         -DE/DX =    0.0                 !
 ! D86   D(27,21,26,28)         63.0159         -DE/DX =    0.0                 !
 ! D87   D(27,21,26,29)        -55.9454         -DE/DX =    0.0                 !
 ! D88   D(27,21,26,30)       -178.0409         -DE/DX =    0.0                 !
 ! D89   D(34,32,33,44)        -74.2723         -DE/DX =    0.0                 !
 ! D90   D(35,32,33,44)         95.2002         -DE/DX =    0.0                 !
 ! D91   D(17,32,34,38)       -171.2601         -DE/DX =    0.0                 !
 ! D92   D(17,32,34,39)        -37.8635         -DE/DX =    0.0                 !
 ! D93   D(33,32,34,38)          3.2735         -DE/DX =    0.0                 !
 ! D94   D(33,32,34,39)        136.6701         -DE/DX =    0.0                 !
 ! D95   D(32,33,40,20)        -56.6797         -DE/DX =    0.0                 !
 ! D96   D(32,33,40,45)        173.5564         -DE/DX =    0.0                 !
 ! D97   D(32,33,40,46)         63.1057         -DE/DX =    0.0                 !
 ! D98   D(38,34,35,36)          4.1515         -DE/DX =    0.0                 !
 ! D99   D(38,34,35,37)       -121.9006         -DE/DX =    0.0                 !
 ! D100  D(39,34,35,36)        133.5152         -DE/DX =    0.0                 !
 ! D101  D(39,34,35,37)          7.4631         -DE/DX =    0.0                 !
 ! D102  D(17,32,35,36)        174.9953         -DE/DX =    0.0                 !
 ! D103  D(17,32,35,37)         45.6034         -DE/DX =    0.0                 !
 ! D104  D(33,32,35,36)          0.5524         -DE/DX =    0.0                 !
 ! D105  D(33,32,35,37)       -128.8395         -DE/DX =    0.0                 !
 ! D106  D(20,41,42,47)        179.4613         -DE/DX =    0.0                 !
 ! D107  D(43,41,42,47)         -0.5357         -DE/DX =    0.0                 !
 --------------------------------------------------------------------------------
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Largest change from initial coordinates is atom   39       0.010 Angstoms.
 Leave Link  103 at Sat Apr  3 01:22:19 2021, MaxMem=  4294967296 cpu:         1.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        4.645498    1.288778    1.547057
      2          6           0        4.020750   -0.049490    1.169848
      3          1           0        3.938874    2.109425    1.492340
      4          1           0        5.491741    1.526634    0.909134
      5          1           0        5.003391    1.234953    2.569692
      6          6           0        5.005640   -1.180587    1.455659
      7          1           0        5.921077   -1.042165    0.886537
      8          1           0        4.610687   -2.163018    1.218038
      9          1           0        5.262310   -1.183107    2.509634
     10          6           0        3.554305   -0.131653   -0.305489
     11          1           0        3.131811   -0.193450    1.779436
     12          6           0        2.801507    1.105917   -0.733645
     13          7           0        2.646765   -1.263870   -0.494447
     14          1           0        4.430840   -0.201446   -0.943105
     15          1           0        2.828074   -1.986869    0.180478
     16          1           0        2.773558   -1.680755   -1.402682
     17          8           0        1.584923    1.174273   -0.747680
     18          8           0        3.547049    2.102876   -1.098828
     19          1           0        3.007193    2.861193   -1.338898
     20          6           0       -3.851595    0.647621   -0.395851
     21          6           0       -4.583304    0.436430    0.940485
     22          6           0       -5.881878   -0.338020    0.741568
     23          1           0       -6.489660    0.093254   -0.047770
     24          1           0       -6.458729   -0.313088    1.659074
     25          1           0       -5.708212   -1.386594    0.511624
     26          6           0       -3.705409   -0.192440    2.016438
     27          1           0       -4.843258    1.441645    1.256926
     28          1           0       -4.271106   -0.274342    2.937805
     29          1           0       -2.825869    0.408206    2.227042
     30          1           0       -3.378287   -1.193076    1.748087
     31          1           0       -4.515952    1.161259   -1.080878
     32         29           0        0.518789   -0.522492   -0.417792
     33         17           0       -0.861871   -2.308413   -0.078246
     34          8           0        0.328239   -0.648068   -2.445445
     35          8           0        0.509626   -0.045488    1.561889
     36          1           0       -0.009561   -0.625741    2.116439
     37          1           0        0.305902    0.853485    1.815228
     38          1           0       -0.267973   -1.311947   -2.787184
     39          1           0        0.203579    0.148208   -2.958679
     40          7           0       -3.468166   -0.632683   -1.054572
     41          6           0       -2.596450    1.478387   -0.257563
     42          8           0       -2.863174    2.684745    0.176019
     43          8           0       -1.498562    1.072837   -0.515595
     44          1           0       -2.694988   -1.122369   -0.585005
     45          1           0       -4.258306   -1.266152   -1.099557
     46          1           0       -3.166043   -0.472525   -2.009054
     47          1           0       -2.053771    3.193834    0.265253
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.524323   0.000000
     3  H    1.084330   2.184403   0.000000
     4  H    1.086116   2.171624   1.758172   0.000000
     5  H    1.084789   2.138911   1.748881   1.755283   0.000000
     6  C    2.497162   1.526786   3.458831   2.804287   2.660057
     7  H    2.738007   2.162616   3.772087   2.604528   2.976646
     8  H    3.467616   2.194845   4.333629   3.805943   3.677959
     9  H    2.723459   2.149788   3.691495   3.155461   2.432624
    10  C    2.576869   1.549497   2.898708   2.824691   3.497731
    11  H    2.131255   1.087444   2.457032   3.047192   2.483475
    12  C    2.938596   2.538662   2.693629   3.180108   3.972024
    13  N    3.831278   2.476375   4.122619   4.225026   4.602907
    14  H    2.909940   2.157738   3.393161   2.746372   3.838072
    15  H    3.987535   2.480880   4.442350   4.468866   4.562946
    16  H    4.585112   3.291569   4.909641   4.797953   5.408629
    17  O    3.827015   3.332831   3.381313   4.258217   4.763880
    18  O    2.978264   3.162904   2.620634   2.854084   4.041320
    19  H    3.672229   3.974063   3.073938   3.606616   4.680442
    20  C    8.739940   8.056748   8.148223   9.474892   9.356824
    21  C    9.287907   8.620817   8.702355  10.133907   9.756878
    22  C   10.682739   9.916083  10.148931  11.526674  11.149231
    23  H   11.312140  10.581668  10.732717  12.104719  11.842500
    24  H   11.219732  10.494204  10.677384  12.114484  11.601976
    25  H   10.743791   9.842449  10.307775  11.579459  11.218136
    26  C    8.494231   7.773717   8.000520   9.421725   8.842326
    27  H    9.494422   8.988977   8.810630  10.341199   9.935923
    28  H    9.158786   8.481221   8.670380  10.132729   9.403710
    29  H    7.553749   6.942863   7.013964   8.495317   7.880243
    30  H    8.401258   7.509187   8.031983   9.315474   8.764866
    31  H    9.531761   8.911058   8.888450  10.210169  10.195586
    32  Cu   4.916407   3.874024   4.719382   5.539847   5.667921
    33  Cl   6.775877   5.522722   6.710528   7.486714   7.346312
    34  O    6.191136   5.202237   6.012204   6.530259   7.110162
    35  O    4.345794   3.532946   4.050708   5.264896   4.780075
    36  H    5.065487   4.179893   4.843632   6.029480   5.366312
    37  H    4.369609   3.877109   3.857476   5.307265   4.772958
    38  H    7.049228   5.970347   6.907797   7.409090   7.935369
    39  H    6.429090   5.626243   6.132729   6.695125   7.401493
    40  N    8.734531   7.834030   8.298804   9.423307   9.401629
    41  C    7.465816   6.939686   6.794912   8.172046   8.112349
    42  O    7.759422   7.473430   6.952090   8.466598   8.349515
    43  O    6.484646   5.879043   5.888296   7.148435   7.198657
    44  H    8.015114   7.023654   7.666027   8.733396   8.647202
    45  H    9.633792   8.670250   9.236136  10.339144  10.271219
    46  H    8.761752   7.869840   8.331031   9.352523   9.519456
    47  H    7.081840   6.945304   6.212365   7.754282   7.677967
                    6          7          8          9         10
     6  C    0.000000
     7  H    1.086777   0.000000
     8  H    1.085183   1.755940   0.000000
     9  H    1.084781   1.757351   1.747300   0.000000
    10  C    2.511629   2.802065   2.750186   3.456553   0.000000
    11  H    2.142547   3.049194   2.526151   2.460008   2.128199
    12  C    3.857377   4.119583   4.215227   4.670551   1.510497
    13  N    3.061723   3.560532   2.756458   3.983981   1.463302
    14  H    2.653899   2.505036   2.924149   3.684618   1.086158
    15  H    2.649146   3.310234   2.070089   3.463598   2.050708
    16  H    3.660940   3.944008   3.236634   4.663450   2.052588
    17  O    4.701210   5.136681   4.914957   5.448900   2.404047
    18  O    4.408404   4.412365   4.969612   5.173085   2.371193
    19  H    5.304652   5.355323   5.861042   6.021056   3.213159
    20  C    9.231524  10.000250   9.061707   9.739439   7.447334
    21  C    9.737967  10.608071   9.558433  10.100557   8.252021
    22  C   10.943395  11.824829  10.660749  11.315174   9.496339
    23  H   11.662972  12.497540  11.397840  12.094554  10.049788
    24  H   11.498943  12.425295  11.231595  11.784021  10.205552
    25  H   10.757336  11.640427  10.372152  11.152839   9.382791
    26  C    8.784833   9.729745   8.583593   9.035743   7.622236
    27  H   10.193940  11.053389  10.117915  10.515756   8.685360
    28  H    9.438011  10.424866   9.241804   9.586199   8.472094
    29  H    8.028190   8.967140   7.932947   8.248077   6.885622
    30  H    8.389035   9.340407   8.065075   8.674098   7.307847
    31  H   10.128128  10.846998   9.981551  10.677183   8.209865
    32  Cu   4.906602   5.581760   4.702223   5.613130   3.062634
    33  Cl   6.168674   6.967250   5.625867   6.743073   4.928746
    34  O    6.113941   6.522059   5.835713   7.013140   3.905585
    35  O    4.638306   5.543759   4.628269   4.977993   3.572758
    36  H    5.088883   6.071123   4.951468   5.315815   4.337165
    37  H    5.133642   5.998845   5.290283   5.403322   4.002506
    38  H    6.769783   7.202315   6.369258   7.658780   4.707623
    39  H    6.656717   6.992314   6.496871   7.567405   4.283119
    40  N    8.854764   9.596534   8.530800   9.446044   7.080060
    41  C    8.233896   8.956026   8.208535   8.746487   6.358169
    42  O    8.859826   9.568582   8.969125   9.296749   7.024812
    43  O    7.160197   7.841572   7.127354   7.742783   5.198693
    44  H    7.966641   8.741192   7.596499   8.538095   6.333507
    45  H    9.610263  10.373744   9.210573  10.182106   7.934388
    46  H    8.904045   9.554302   8.587749   9.589610   6.941283
    47  H    8.389750   9.051402   8.603410   8.815889   6.544855
                   11         12         13         14         15
    11  H    0.000000
    12  C    2.848338   0.000000
    13  N    2.559612   2.386850   0.000000
    14  H    3.016582   2.099476   2.124374   0.000000
    15  H    2.421833   3.225159   1.005546   2.649346   0.000000
    16  H    3.530764   2.865996   1.007353   2.268513   1.613404
    17  O    3.263410   1.218583   2.671363   3.167023   3.521324
    18  O    3.705393   1.297351   3.537057   2.472900   4.345062
    19  H    4.366964   1.868056   4.226009   3.400468   5.083728
    20  C    7.362556   6.677417   6.774377   8.343808   7.203517
    21  C    7.786115   7.601734   7.564651   9.230905   7.834444
    22  C    9.074396   8.925378   8.667334  10.450308   8.882386
    23  H    9.797632   9.371323   9.247463  10.961104   9.549827
    24  H    9.592042   9.669056   9.404874  11.196719   9.551571
    25  H    9.009825   8.954251   8.416227  10.311217   8.563771
    26  C    6.841327   7.182523   6.913943   8.657801   7.019767
    27  H    8.157714   7.906802   8.153991   9.672063   8.471292
    28  H    7.493434   8.087429   7.785657   9.528413   7.806021
    29  H    6.004690   6.396861   6.336565   7.942376   6.472394
    30  H    6.586472   7.045155   6.429247   8.319153   6.450304
    31  H    8.276769   7.325901   7.584831   9.051024   8.089279
    32  Cu   3.429864   2.821751   2.254728   3.960198   2.799129
    33  Cl   4.886056   5.050499   3.684402   5.761951   3.712953
    34  O    5.090806   3.481921   3.092114   4.391792   3.864846
    35  O    2.635352   3.442082   3.206296   4.655668   3.324524
    36  H    3.188835   4.361619   3.778889   5.409066   3.694968
    37  H    3.013821   3.576103   3.911193   5.073105   4.135380
    38  H    5.802032   4.414158   3.708726   5.168432   4.341433
    39  H    5.580413   3.552072   3.746407   4.696226   4.615283
    40  N    7.196126   6.514178   6.172885   7.911554   6.557576
    41  C    6.305345   5.431696   5.921772   7.257728   6.451770
    42  O    6.840673   5.950529   6.811792   7.923710   7.363036
    43  O    5.320809   4.305721   4.758612   6.079833   5.344727
    44  H    6.356497   5.932858   5.344394   7.194009   5.642476
    45  H    8.003319   7.456645   6.931534   8.755532   7.237037
    46  H    7.354829   6.303158   6.058795   7.676091   6.558714
    47  H    6.376261   5.378746   6.522523   7.418776   7.118938
                   16         17         18         19         20
    16  H    0.000000
    17  O    3.161181   0.000000
    18  O    3.873819   2.198987   0.000000
    19  H    4.548400   2.284313   0.961313   0.000000
    20  C    7.094200   5.473287   7.573102   7.268576   0.000000
    21  C    8.006018   6.437495   8.546256   8.287986   1.538114
    22  C    9.017611   7.762603   9.912098   9.673618   2.527303
    23  H    9.528384   8.176636  10.289744   9.975907   2.718064
    24  H    9.822422   8.526726  10.656383  10.424374   3.455840
    25  H    8.700087   7.831584  10.021468   9.870482   2.899753
    26  C    7.475458   6.123387   8.220189   8.101974   2.558557
    27  H    8.650941   6.738802   8.739798   8.389458   2.084597
    28  H    8.393158   7.069255   9.114226   9.005299   3.484145
    29  H    6.992298   5.375028   7.385622   7.263449   2.826482
    30  H    6.928951   6.038762   8.180984   8.169512   2.865075
    31  H    7.830552   6.109981   8.117816   7.717127   1.083723
    32  Cu   2.719478   2.030882   4.065307   4.299990   4.524367
    33  Cl   3.919748   4.308602   6.319781   6.579037   4.216332
    34  O    2.851908   2.789729   4.443175   4.551500   4.832251
    35  O    4.072858   2.824570   4.573929   4.806371   4.830464
    36  H    4.609015   3.739734   5.516590   5.761846   4.763851
    37  H    4.781908   2.882238   4.534064   4.612632   4.713388
    38  H    3.362108   3.711346   5.391285   5.499031   4.732940
    39  H    3.517247   2.801685   4.296343   4.224243   4.823062
    40  N    6.338670   5.375220   7.529839   7.363306   1.490003
    41  C    6.334702   4.220969   6.232198   5.872159   1.511517
    42  O    7.302234   4.787517   6.561613   6.065255   2.335356
    43  O    5.159477   3.093871   5.182599   4.917100   2.394141
    44  H    5.557462   4.859905   7.044803   6.996570   2.122824
    45  H    7.050594   6.342146   8.501406   8.359410   2.079217
    46  H    6.091499   5.184081   7.247538   7.047811   2.080176
    47  H    7.060221   4.283078   5.866864   5.319521   3.186288
                   21         22         23         24         25
    21  C    0.000000
    22  C    1.525003   0.000000
    23  H    2.174537   1.085566   0.000000
    24  H    2.143680   1.084065   1.754819   0.000000
    25  H    2.184664   1.087448   1.764521   1.741360   0.000000
    26  C    1.524419   2.526560   3.477734   2.779036   2.775192
    27  H    1.085435   2.124036   2.496203   2.418792   3.050010
    28  H    2.142884   2.724352   3.737749   2.534235   3.031292
    29  H    2.178211   3.478889   4.324041   3.747069   3.804190
    30  H    2.181646   2.830577   3.815809   3.204907   2.644776
    31  H    2.148447   2.726702   2.470521   3.668163   3.232507
    32  Cu   5.366172   6.507433   7.045170   7.283061   6.355000
    33  Cl   4.735087   5.454816   6.118901   6.190673   4.968372
    34  O    6.063325   6.987040   7.265132   7.938654   6.762279
    35  O    5.153283   6.450567   7.183332   6.974168   6.446947
    36  H    4.840475   6.037976   6.869676   6.472921   5.968999
    37  H    4.984320   6.392265   7.087199   6.866259   6.548810
    38  H    5.964430   6.701981   6.941784   7.687157   6.362696
    39  H    6.180680   7.138699   7.299031   8.119285   7.024805
    40  N    2.523250   3.023070   3.266507   4.050862   2.835341
    41  C    2.543341   3.884795   4.137595   4.669056   4.299166
    42  O    2.932265   4.309237   4.462881   4.910649   4.978220
    43  O    3.469988   4.773304   5.107789   5.590459   4.982483
    44  H    2.884911   3.539953   4.020684   4.456072   3.217441
    45  H    2.676973   2.624340   2.816591   3.655166   2.170861
    46  H    3.396265   3.867787   3.900407   4.931771   3.694856
    47  H    3.802335   5.230226   5.421134   5.800422   5.864807
                   26         27         28         29         30
    26  C    0.000000
    27  H    2.131149   0.000000
    28  H    1.084268   2.469276   0.000000
    29  H    1.085688   2.465559   1.749218   0.000000
    30  H    1.086413   3.054363   1.748321   1.760303   0.000000
    31  H    3.476039   2.377199   4.274425   3.790225   3.852300
    32  Cu   4.886538   5.950972   5.853606   4.364411   4.508649
    33  Cl   4.117129   5.630015   4.985668   4.068373   3.303304
    34  O    6.032106   6.694687   7.090347   5.735525   5.623262
    35  O    4.242019   5.563985   4.980051   3.431296   4.058015
    36  H    3.722505   5.327052   4.354181   3.002144   3.435966
    37  H    4.150309   5.212628   4.845738   3.189962   4.214993
    38  H    6.011992   6.698532   7.062378   5.885934   5.500624
    39  H    6.336246   6.701856   7.414167   6.011394   6.064853
    40  N    3.111463   3.396578   4.088055   3.502140   2.859548
    41  C    3.031919   2.709829   4.010849   2.714992   3.430833
    42  O    3.517769   2.575732   4.285549   3.064428   4.215950
    43  O    3.589191   3.803268   4.629024   3.118580   3.713756
    44  H    2.941636   3.818631   3.951390   3.204278   2.432121
    45  H    3.341853   3.636942   4.157420   3.990189   2.981417
    46  H    4.071112   4.140499   5.072658   4.340037   3.831495
    47  H    4.154685   3.440177   4.907887   3.493490   4.816442
                   31         32         33         34         35
    31  H    0.000000
    32  Cu   5.350076   0.000000
    33  Cl   5.137724   2.282768   0.000000
    34  O    5.348073   2.040454   3.126778   0.000000
    35  O    5.804901   2.036358   3.113178   4.056443   0.000000
    36  H    5.807216   2.590780   2.893866   4.574428   0.955915
    37  H    5.633154   2.631542   3.866075   4.517576   0.955948
    38  H    5.203225   2.618444   2.946863   0.955505   4.595978
    39  H    5.179418   2.646753   3.932819   0.955513   4.535054
    40  N    2.077685   4.038990   3.248701   4.043198   4.797238
    41  C    2.112559   3.705928   4.169026   4.226398   3.909003
    42  O    2.575359   4.698580   5.385304   5.307054   4.555281
    43  O    3.071156   2.573780   3.468358   3.165918   3.098292
    44  H    2.962559   3.273557   2.241389   3.581354   4.004794
    45  H    2.441117   4.882465   3.696641   4.819734   5.595220
    46  H    2.313658   4.014051   3.522459   3.525799   5.142426
    47  H    3.464933   4.571180   5.640332   5.270869   4.329604
                   36         37         38         39         40
    36  H    0.000000
    37  H    1.542192   0.000000
    38  H    4.958142   5.118654   0.000000
    39  H    5.138215   4.826807   1.543964   0.000000
    40  N    4.692260   4.968706   3.701969   4.209171   0.000000
    41  C    4.093316   3.620858   4.427951   4.111637   2.419035
    42  O    4.782014   4.010432   5.611522   5.066095   3.589666
    43  O    3.468414   2.955832   3.515915   3.117832   2.660570
    44  H    3.841348   4.320933   3.282672   3.956057   1.028635
    45  H    5.366991   5.815568   4.332775   5.036384   1.013720
    46  H    5.196783   5.332715   3.115915   3.555482   1.013886
    47  H    4.711139   3.667112   5.727871   4.976464   4.287736
                   41         42         43         44         45
    41  C    0.000000
    42  O    1.309364   0.000000
    43  O    1.198503   2.222328   0.000000
    44  H    2.623140   3.886073   2.501037   0.000000
    45  H    3.317109   4.379849   3.664433   1.652090   0.000000
    46  H    2.682950   3.851575   2.720121   1.634658   1.627902
    47  H    1.873658   0.960348   2.327360   4.445639   5.158891
                   46         47
    46  H    0.000000
    47  H    4.455538   0.000000
 Stoichiometry    C10H27ClCuN2O6(2+,2)
 Framework group  C1[X(C10H27ClCuN2O6)]
 Deg. of freedom   135
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 8.60D-16
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        4.646323    1.282695    1.550163
      2          6           0        4.021484   -0.054150    1.168087
      3          1           0        3.939663    2.103526    1.498780
      4          1           0        5.492357    1.522985    0.912876
      5          1           0        5.004543    1.225005    2.572473
      6          6           0        5.006491   -1.186297    1.449299
      7          1           0        5.921743   -1.045699    0.880413
      8          1           0        4.611484   -2.167831    1.208085
      9          1           0        5.263497   -1.192804    2.503175
     10          6           0        3.554570   -0.130735   -0.307401
     11          1           0        3.132743   -0.200438    1.777410
     12          6           0        2.801608    1.108430   -0.730626
     13          7           0        2.646995   -1.262250   -0.500356
     14          1           0        4.430904   -0.198092   -0.945556
     15          1           0        2.828536   -1.987795    0.171768
     16          1           0        2.773507   -1.675689   -1.410204
     17          8           0        1.585019    1.176810   -0.744014
     18          8           0        3.547011    2.106782   -1.092269
     19          1           0        3.007061    2.865991   -1.329293
     20          6           0       -3.851375    0.648701   -0.392448
     21          6           0       -4.582654    0.432433    0.943313
     22          6           0       -5.881273   -0.341288    0.741878
     23          1           0       -6.489317    0.092958   -0.045628
     24          1           0       -6.457832   -0.319845    1.659656
     25          1           0       -5.707657   -1.388980    0.507909
     26          6           0       -3.704401   -0.200487    2.016596
     27          1           0       -4.842529    1.436437    1.263641
     28          1           0       -4.269802   -0.285891    2.937826
     29          1           0       -2.824807    0.399378    2.229192
     30          1           0       -3.377342   -1.200091    1.744352
     31          1           0       -4.515962    1.164914   -1.075312
     32         29           0        0.519027   -0.521217   -0.420215
     33         17           0       -0.861484   -2.308445   -0.086994
     34          8           0        0.327833   -0.639117   -2.448267
     35          8           0        0.510485   -0.051715    1.561262
     36          1           0       -0.008512   -0.634076    2.113776
     37          1           0        0.306822    0.846288    1.818068
     38          1           0       -0.268473   -1.301712   -2.792328
     39          1           0        0.202991    0.159094   -2.958442
     40          7           0       -3.468128   -0.629090   -1.056136
     41          6           0       -2.596205    1.478967   -0.251415
     42          8           0       -2.862818    2.683668    0.186818
     43          8           0       -1.498390    1.074423   -0.511332
     44          1           0       -2.694789   -1.120533   -0.588673
     45          1           0       -4.258268   -1.262402   -1.103267
     46          1           0       -3.166314   -0.465311   -2.010101
     47          1           0       -2.053397    3.192434    0.277722
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.4911396      0.1370574      0.1305843
 Leave Link  202 at Sat Apr  3 01:22:19 2021, MaxMem=  4294967296 cpu:         1.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l601.exe)
 Copying SCF densities to generalized density rwf, IOpCl= 1 IROHF=0.

 **********************************************************************

            Population analysis using the SCF density.

 **********************************************************************

 Orbital symmetries:
 Alpha Orbitals:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
 Beta  Orbitals:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A)
 The electronic state is 2-A.
 Alpha  occ. eigenvalues -- -325.39652-102.76828 -39.76976 -34.85150 -34.84657
 Alpha  occ. eigenvalues --  -34.81095 -19.77350 -19.76749 -19.74918 -19.74785
 Alpha  occ. eigenvalues --  -19.73549 -19.71852 -14.93801 -14.83152 -10.77996
 Alpha  occ. eigenvalues --  -10.77783 -10.68893 -10.66019 -10.62403 -10.61213
 Alpha  occ. eigenvalues --  -10.58642 -10.58509 -10.57808 -10.57636  -9.84520
 Alpha  occ. eigenvalues --   -7.49568  -7.49287  -7.49239  -4.80029  -3.25616
 Alpha  occ. eigenvalues --   -3.24658  -3.17612  -1.32256  -1.31255  -1.22674
 Alpha  occ. eigenvalues --   -1.22162  -1.22002  -1.21703  -1.15784  -1.06877
 Alpha  occ. eigenvalues --   -0.96410  -0.93604  -0.89119  -0.87749  -0.85838
 Alpha  occ. eigenvalues --   -0.81407  -0.80085  -0.76205  -0.75468  -0.71114
 Alpha  occ. eigenvalues --   -0.69764  -0.69592  -0.68846  -0.68699  -0.68251
 Alpha  occ. eigenvalues --   -0.67499  -0.65929  -0.63910  -0.63578  -0.61383
 Alpha  occ. eigenvalues --   -0.61203  -0.59290  -0.59229  -0.58588  -0.57501
 Alpha  occ. eigenvalues --   -0.57324  -0.56831  -0.56541  -0.56269  -0.56071
 Alpha  occ. eigenvalues --   -0.54665  -0.53963  -0.52373  -0.52234  -0.51746
 Alpha  occ. eigenvalues --   -0.51419  -0.50397  -0.48434  -0.47694  -0.47320
 Alpha  occ. eigenvalues --   -0.47010  -0.46610  -0.46254  -0.45210  -0.44218
 Alpha  occ. eigenvalues --   -0.44004  -0.43179  -0.42667  -0.42242  -0.41954
 Alpha  occ. eigenvalues --   -0.40971  -0.40761  -0.40262  -0.39385  -0.37199
 Alpha  occ. eigenvalues --   -0.36381  -0.36209
 Alpha virt. eigenvalues --   -0.01055   0.00092   0.00635   0.01037   0.01129
 Alpha virt. eigenvalues --    0.01675   0.02151   0.02622   0.02825   0.03719
 Alpha virt. eigenvalues --    0.04006   0.04173   0.04320   0.04474   0.05045
 Alpha virt. eigenvalues --    0.05441   0.05688   0.05855   0.06507   0.06917
 Alpha virt. eigenvalues --    0.07037   0.07637   0.08001   0.08372   0.08441
 Alpha virt. eigenvalues --    0.08916   0.09340   0.09623   0.09655   0.10189
 Alpha virt. eigenvalues --    0.10557   0.11099   0.11232   0.11649   0.11753
 Alpha virt. eigenvalues --    0.12293   0.12371   0.12660   0.12880   0.13379
 Alpha virt. eigenvalues --    0.13558   0.13859   0.14102   0.14287   0.14582
 Alpha virt. eigenvalues --    0.14691   0.14743   0.15027   0.15287   0.15604
 Alpha virt. eigenvalues --    0.15787   0.15858   0.16085   0.16375   0.16413
 Alpha virt. eigenvalues --    0.16715   0.16844   0.17105   0.17406   0.17733
 Alpha virt. eigenvalues --    0.17974   0.18052   0.18091   0.18294   0.18933
 Alpha virt. eigenvalues --    0.18939   0.19474   0.19621   0.20172   0.20183
 Alpha virt. eigenvalues --    0.20408   0.20682   0.20925   0.21094   0.21263
 Alpha virt. eigenvalues --    0.21938   0.22193   0.22282   0.22541   0.22807
 Alpha virt. eigenvalues --    0.22991   0.23618   0.23689   0.23976   0.24190
 Alpha virt. eigenvalues --    0.24323   0.25038   0.25251   0.25441   0.26363
 Alpha virt. eigenvalues --    0.26399   0.26503   0.27044   0.27352   0.27716
 Alpha virt. eigenvalues --    0.27735   0.28315   0.28402   0.28527   0.28912
 Alpha virt. eigenvalues --    0.29535   0.29626   0.30118   0.30478   0.30693
 Alpha virt. eigenvalues --    0.30778   0.31004   0.31592   0.32022   0.32284
 Alpha virt. eigenvalues --    0.32363   0.32929   0.33159   0.33800   0.33876
 Alpha virt. eigenvalues --    0.34171   0.34809   0.34943   0.35366   0.35821
 Alpha virt. eigenvalues --    0.36034   0.36260   0.36619   0.36901   0.37439
 Alpha virt. eigenvalues --    0.37838   0.38294   0.38806   0.39123   0.39197
 Alpha virt. eigenvalues --    0.39468   0.39969   0.40549   0.41203   0.41315
 Alpha virt. eigenvalues --    0.42099   0.42568   0.43171   0.43932   0.44358
 Alpha virt. eigenvalues --    0.44806   0.45295   0.45704   0.46050   0.46916
 Alpha virt. eigenvalues --    0.47608   0.47815   0.48481   0.49441   0.50181
 Alpha virt. eigenvalues --    0.50478   0.51329   0.51848   0.52095   0.52267
 Alpha virt. eigenvalues --    0.53019   0.53581   0.54677   0.55000   0.56001
 Alpha virt. eigenvalues --    0.56250   0.56564   0.56913   0.57109   0.57563
 Alpha virt. eigenvalues --    0.59216   0.59465   0.60169   0.60232   0.60748
 Alpha virt. eigenvalues --    0.62019   0.62604   0.62756   0.63723   0.63857
 Alpha virt. eigenvalues --    0.64859   0.65071   0.65376   0.66301   0.67278
 Alpha virt. eigenvalues --    0.67520   0.68059   0.68867   0.69801   0.70669
 Alpha virt. eigenvalues --    0.71109   0.71547   0.72029   0.72332   0.73319
 Alpha virt. eigenvalues --    0.73941   0.74257   0.74487   0.74803   0.75211
 Alpha virt. eigenvalues --    0.75984   0.76446   0.77262   0.77989   0.78175
 Alpha virt. eigenvalues --    0.78641   0.79077   0.79759   0.80040   0.80892
 Alpha virt. eigenvalues --    0.81190   0.81597   0.82221   0.83249   0.83705
 Alpha virt. eigenvalues --    0.83964   0.84979   0.85773   0.86752   0.86846
 Alpha virt. eigenvalues --    0.87515   0.88658   0.88868   0.89643   0.90930
 Alpha virt. eigenvalues --    0.92122   0.92851   0.94809   0.96020   0.98682
 Alpha virt. eigenvalues --    0.99343   1.00423   1.02953   1.03397   1.03738
 Alpha virt. eigenvalues --    1.05120   1.06003   1.06379   1.07639   1.08413
 Alpha virt. eigenvalues --    1.08753   1.10251   1.11393   1.11672   1.13493
 Alpha virt. eigenvalues --    1.14462   1.15711   1.16398   1.17309   1.17798
 Alpha virt. eigenvalues --    1.18307   1.18693   1.20101   1.21137   1.21176
 Alpha virt. eigenvalues --    1.22981   1.24186   1.25451   1.25636   1.26110
 Alpha virt. eigenvalues --    1.26849   1.27562   1.28024   1.28638   1.29763
 Alpha virt. eigenvalues --    1.30191   1.30979   1.31534   1.33981   1.34326
 Alpha virt. eigenvalues --    1.35453   1.36475   1.36938   1.39325   1.40134
 Alpha virt. eigenvalues --    1.40959   1.41388   1.44043   1.45220   1.47835
 Alpha virt. eigenvalues --    1.48191   1.49215   1.49984   1.51258   1.52340
 Alpha virt. eigenvalues --    1.53547   1.54247   1.55131   1.56123   1.56705
 Alpha virt. eigenvalues --    1.57528   1.57889   1.58550   1.59564   1.60462
 Alpha virt. eigenvalues --    1.61369   1.61517   1.62301   1.62967   1.63358
 Alpha virt. eigenvalues --    1.64130   1.64604   1.66084   1.67044   1.67489
 Alpha virt. eigenvalues --    1.68660   1.69122   1.69469   1.69985   1.70579
 Alpha virt. eigenvalues --    1.71257   1.72041   1.73196   1.73487   1.74004
 Alpha virt. eigenvalues --    1.75047   1.75770   1.76955   1.77233   1.77852
 Alpha virt. eigenvalues --    1.78024   1.78421   1.79055   1.79464   1.80668
 Alpha virt. eigenvalues --    1.81633   1.82264   1.83169   1.84461   1.84938
 Alpha virt. eigenvalues --    1.86176   1.86647   1.87387   1.87643   1.88238
 Alpha virt. eigenvalues --    1.89037   1.89897   1.90044   1.91844   1.92398
 Alpha virt. eigenvalues --    1.93972   1.94362   1.95675   1.96068   1.98067
 Alpha virt. eigenvalues --    1.98915   1.99307   2.00884   2.03183   2.03897
 Alpha virt. eigenvalues --    2.05907   2.06607   2.07296   2.07728   2.08393
 Alpha virt. eigenvalues --    2.09118   2.10263   2.10868   2.12500   2.13544
 Alpha virt. eigenvalues --    2.13700   2.15016   2.15967   2.16807   2.18837
 Alpha virt. eigenvalues --    2.18890   2.19494   2.20019   2.22213   2.23149
 Alpha virt. eigenvalues --    2.23484   2.25142   2.25494   2.27043   2.27256
 Alpha virt. eigenvalues --    2.28409   2.30594   2.31266   2.31533   2.33195
 Alpha virt. eigenvalues --    2.35511   2.35854   2.36741   2.37005   2.38245
 Alpha virt. eigenvalues --    2.41885   2.42833   2.44262   2.45576   2.46190
 Alpha virt. eigenvalues --    2.47549   2.49390   2.50210   2.51216   2.51871
 Alpha virt. eigenvalues --    2.54958   2.57917   2.59704   2.61727   2.62575
 Alpha virt. eigenvalues --    2.63172   2.63703   2.64122   2.64517   2.65350
 Alpha virt. eigenvalues --    2.65583   2.66307   2.67584   2.68522   2.69333
 Alpha virt. eigenvalues --    2.70032   2.70874   2.71380   2.72482   2.72860
 Alpha virt. eigenvalues --    2.73315   2.73999   2.75079   2.75216   2.76921
 Alpha virt. eigenvalues --    2.78142   2.78981   2.79042   2.80325   2.80583
 Alpha virt. eigenvalues --    2.81365   2.82895   2.83789   2.85380   2.86146
 Alpha virt. eigenvalues --    2.86964   2.87346   2.88528   2.89235   2.90106
 Alpha virt. eigenvalues --    2.91032   2.91967   2.92984   2.95399   2.95926
 Alpha virt. eigenvalues --    2.97671   2.98995   3.00032   3.02621   3.03390
 Alpha virt. eigenvalues --    3.04910   3.05437   3.06555   3.08108   3.09623
 Alpha virt. eigenvalues --    3.11654   3.12145   3.12462   3.13902   3.14595
 Alpha virt. eigenvalues --    3.16600   3.17634   3.18011   3.18489   3.20096
 Alpha virt. eigenvalues --    3.21420   3.22425   3.25566   3.25811   3.26491
 Alpha virt. eigenvalues --    3.27513   3.28868   3.31651   3.32092   3.33340
 Alpha virt. eigenvalues --    3.34564   3.35267   3.38607   3.39758   3.40372
 Alpha virt. eigenvalues --    3.41958   3.42380   3.43955   3.48399   3.52269
 Alpha virt. eigenvalues --    3.60116   3.62090   3.70628   3.73571   3.74252
 Alpha virt. eigenvalues --    3.75495   3.81197   3.82917   3.85015   3.86315
 Alpha virt. eigenvalues --    3.92964   3.94712   3.94938   3.95121   3.95412
 Alpha virt. eigenvalues --    3.97234   3.98126   3.98731   3.99031   3.99700
 Alpha virt. eigenvalues --    4.00049   4.01027   4.01717   4.02245   4.03116
 Alpha virt. eigenvalues --    4.08562   4.10316   4.12116   4.12233   4.15679
 Alpha virt. eigenvalues --    4.17327   4.20033   4.23850   4.26886   4.30627
 Alpha virt. eigenvalues --    4.35606   4.43059   4.45305   4.46176   4.47285
 Alpha virt. eigenvalues --    4.51586   4.81382   4.84771   4.92966   4.95548
 Alpha virt. eigenvalues --    5.03248   5.21382   5.21655   5.25473   5.28490
 Alpha virt. eigenvalues --    5.29833   5.31622   5.44489   5.46832   5.60850
 Alpha virt. eigenvalues --    5.61623   5.63373   5.64565   5.84038   5.84587
 Alpha virt. eigenvalues --    5.85785   5.88980   6.12163   6.14675   7.61353
 Alpha virt. eigenvalues --    7.64864   7.65545   7.74774   7.79724  10.14381
 Alpha virt. eigenvalues --   10.16067  10.20200  10.32258  24.19892  24.22814
 Alpha virt. eigenvalues --   24.25462  24.26906  24.28079  24.29963  24.40494
 Alpha virt. eigenvalues --   24.41413  24.42230  24.42586  26.40635  26.52651
 Alpha virt. eigenvalues --   26.91887  32.91051  36.04518  36.12937  43.73543
 Alpha virt. eigenvalues --   43.74296  43.86128  50.49128  50.50015  50.52424
 Alpha virt. eigenvalues --   50.54116  50.62204  50.63225 185.45068 217.24836
 Alpha virt. eigenvalues --  982.23970
  Beta  occ. eigenvalues -- -325.39649-102.76766 -39.73930 -34.81345 -34.81150
  Beta  occ. eigenvalues --  -34.80325 -19.77341 -19.76750 -19.74761 -19.74634
  Beta  occ. eigenvalues --  -19.73383 -19.71856 -14.93801 -14.83156 -10.78004
  Beta  occ. eigenvalues --  -10.77784 -10.68893 -10.66017 -10.62403 -10.61213
  Beta  occ. eigenvalues --  -10.58642 -10.58509 -10.57808 -10.57636  -9.84458
  Beta  occ. eigenvalues --   -7.49354  -7.49251  -7.49205  -4.73211  -3.15569
  Beta  occ. eigenvalues --   -3.14695  -3.14522  -1.32146  -1.31257  -1.22423
  Beta  occ. eigenvalues --   -1.21862  -1.21755  -1.21633  -1.15786  -1.06876
  Beta  occ. eigenvalues --   -0.96410  -0.93604  -0.88642  -0.87720  -0.85823
  Beta  occ. eigenvalues --   -0.81407  -0.80085  -0.76205  -0.75371  -0.71114
  Beta  occ. eigenvalues --   -0.69632  -0.69319  -0.68560  -0.68480  -0.68243
  Beta  occ. eigenvalues --   -0.66497  -0.63865  -0.63400  -0.61257  -0.61192
  Beta  occ. eigenvalues --   -0.59211  -0.59062  -0.58782  -0.57478  -0.57360
  Beta  occ. eigenvalues --   -0.56600  -0.55745  -0.54679  -0.53709  -0.53419
  Beta  occ. eigenvalues --   -0.53130  -0.52320  -0.51978  -0.51730  -0.51085
  Beta  occ. eigenvalues --   -0.50291  -0.48391  -0.47633  -0.47347  -0.46942
  Beta  occ. eigenvalues --   -0.46268  -0.45968  -0.45230  -0.44210  -0.44041
  Beta  occ. eigenvalues --   -0.43281  -0.42669  -0.42240  -0.41998  -0.41091
  Beta  occ. eigenvalues --   -0.40743  -0.40586  -0.40175  -0.37431  -0.36189
  Beta  occ. eigenvalues --   -0.35976
  Beta virt. eigenvalues --   -0.05094  -0.01002   0.00128   0.00648   0.01046
  Beta virt. eigenvalues --    0.01136   0.01680   0.02185   0.02624   0.02837
  Beta virt. eigenvalues --    0.03766   0.04035   0.04193   0.04331   0.04486
  Beta virt. eigenvalues --    0.05053   0.05448   0.05701   0.05881   0.06512
  Beta virt. eigenvalues --    0.06923   0.07050   0.07651   0.08008   0.08377
  Beta virt. eigenvalues --    0.08459   0.08925   0.09347   0.09632   0.09657
  Beta virt. eigenvalues --    0.10199   0.10564   0.11113   0.11272   0.11663
  Beta virt. eigenvalues --    0.11783   0.12308   0.12421   0.12670   0.12909
  Beta virt. eigenvalues --    0.13438   0.13567   0.13864   0.14122   0.14335
  Beta virt. eigenvalues --    0.14585   0.14719   0.14754   0.15059   0.15296
  Beta virt. eigenvalues --    0.15630   0.15794   0.15891   0.16097   0.16395
  Beta virt. eigenvalues --    0.16456   0.16762   0.16848   0.17116   0.17414
  Beta virt. eigenvalues --    0.17744   0.17990   0.18059   0.18115   0.18325
  Beta virt. eigenvalues --    0.18941   0.18951   0.19492   0.19629   0.20182
  Beta virt. eigenvalues --    0.20188   0.20416   0.20695   0.20939   0.21108
  Beta virt. eigenvalues --    0.21288   0.21956   0.22210   0.22300   0.22561
  Beta virt. eigenvalues --    0.22834   0.23005   0.23628   0.23699   0.23987
  Beta virt. eigenvalues --    0.24197   0.24346   0.25054   0.25303   0.25477
  Beta virt. eigenvalues --    0.26378   0.26411   0.26527   0.27056   0.27401
  Beta virt. eigenvalues --    0.27730   0.27761   0.28337   0.28415   0.28540
  Beta virt. eigenvalues --    0.28928   0.29553   0.29632   0.30124   0.30489
  Beta virt. eigenvalues --    0.30702   0.30799   0.31028   0.31612   0.32037
  Beta virt. eigenvalues --    0.32305   0.32374   0.32948   0.33189   0.33851
  Beta virt. eigenvalues --    0.33944   0.34207   0.34854   0.34959   0.35378
  Beta virt. eigenvalues --    0.35885   0.36050   0.36275   0.36638   0.36938
  Beta virt. eigenvalues --    0.37465   0.37861   0.38313   0.38815   0.39194
  Beta virt. eigenvalues --    0.39230   0.39517   0.40028   0.40594   0.41236
  Beta virt. eigenvalues --    0.41336   0.42130   0.42621   0.43254   0.43971
  Beta virt. eigenvalues --    0.44430   0.44827   0.45316   0.45733   0.46080
  Beta virt. eigenvalues --    0.46947   0.47649   0.47868   0.48619   0.49482
  Beta virt. eigenvalues --    0.50225   0.50495   0.51390   0.51881   0.52126
  Beta virt. eigenvalues --    0.52394   0.53131   0.53638   0.54750   0.55027
  Beta virt. eigenvalues --    0.56038   0.56326   0.56603   0.56935   0.57145
  Beta virt. eigenvalues --    0.57595   0.59260   0.59533   0.60193   0.60250
  Beta virt. eigenvalues --    0.60781   0.62052   0.62637   0.62806   0.63762
  Beta virt. eigenvalues --    0.63888   0.64902   0.65101   0.65399   0.66335
  Beta virt. eigenvalues --    0.67309   0.67567   0.68071   0.68891   0.69819
  Beta virt. eigenvalues --    0.70718   0.71124   0.71560   0.72068   0.72340
  Beta virt. eigenvalues --    0.73326   0.73947   0.74280   0.74499   0.74812
  Beta virt. eigenvalues --    0.75231   0.76001   0.76466   0.77289   0.78016
  Beta virt. eigenvalues --    0.78188   0.78665   0.79110   0.79766   0.80071
  Beta virt. eigenvalues --    0.80897   0.81286   0.81624   0.82256   0.83316
  Beta virt. eigenvalues --    0.83744   0.84231   0.85020   0.85780   0.86796
  Beta virt. eigenvalues --    0.86866   0.87525   0.88671   0.88878   0.89692
  Beta virt. eigenvalues --    0.91016   0.92865   0.92972   0.94851   0.96046
  Beta virt. eigenvalues --    0.98720   0.99416   1.00580   1.03104   1.03566
  Beta virt. eigenvalues --    1.03805   1.05165   1.06029   1.06467   1.07696
  Beta virt. eigenvalues --    1.08472   1.08781   1.10312   1.11443   1.11733
  Beta virt. eigenvalues --    1.13629   1.14739   1.15809   1.16439   1.17350
  Beta virt. eigenvalues --    1.17927   1.18379   1.18861   1.20155   1.21173
  Beta virt. eigenvalues --    1.21234   1.23023   1.24410   1.25495   1.25670
  Beta virt. eigenvalues --    1.26156   1.26956   1.27609   1.28084   1.28684
  Beta virt. eigenvalues --    1.29813   1.30217   1.31030   1.31557   1.34084
  Beta virt. eigenvalues --    1.34413   1.35530   1.36518   1.37221   1.39423
  Beta virt. eigenvalues --    1.40212   1.40997   1.41417   1.44182   1.45319
  Beta virt. eigenvalues --    1.47884   1.48256   1.49248   1.50033   1.51282
  Beta virt. eigenvalues --    1.52351   1.53606   1.54274   1.55147   1.56129
  Beta virt. eigenvalues --    1.56724   1.57563   1.57901   1.58583   1.59577
  Beta virt. eigenvalues --    1.60490   1.61392   1.61633   1.62378   1.63091
  Beta virt. eigenvalues --    1.63420   1.64249   1.64664   1.66116   1.67083
  Beta virt. eigenvalues --    1.67522   1.68722   1.69167   1.69480   1.70001
  Beta virt. eigenvalues --    1.70608   1.71360   1.72103   1.73274   1.73519
  Beta virt. eigenvalues --    1.74045   1.75080   1.75845   1.77047   1.77309
  Beta virt. eigenvalues --    1.77994   1.78047   1.78488   1.79097   1.79498
  Beta virt. eigenvalues --    1.80930   1.81858   1.82317   1.83223   1.84572
  Beta virt. eigenvalues --    1.85103   1.86232   1.86734   1.87481   1.87699
  Beta virt. eigenvalues --    1.88320   1.89073   1.89935   1.90117   1.91921
  Beta virt. eigenvalues --    1.92410   1.94017   1.94488   1.95822   1.96097
  Beta virt. eigenvalues --    1.98083   1.98976   1.99386   2.01043   2.03471
  Beta virt. eigenvalues --    2.04026   2.06135   2.06666   2.07416   2.08163
  Beta virt. eigenvalues --    2.08475   2.09558   2.10354   2.11199   2.12528
  Beta virt. eigenvalues --    2.13591   2.13793   2.15082   2.16014   2.17024
  Beta virt. eigenvalues --    2.18857   2.18990   2.19597   2.20196   2.22366
  Beta virt. eigenvalues --    2.23409   2.24442   2.25481   2.25687   2.27583
  Beta virt. eigenvalues --    2.27863   2.28456   2.30617   2.31548   2.31581
  Beta virt. eigenvalues --    2.33699   2.35936   2.36444   2.37067   2.37379
  Beta virt. eigenvalues --    2.39494   2.41991   2.42842   2.44415   2.45621
  Beta virt. eigenvalues --    2.46231   2.47653   2.49569   2.50297   2.51279
  Beta virt. eigenvalues --    2.51882   2.55056   2.57938   2.59726   2.61762
  Beta virt. eigenvalues --    2.62701   2.63180   2.63711   2.64129   2.64523
  Beta virt. eigenvalues --    2.65357   2.65746   2.66319   2.67587   2.68535
  Beta virt. eigenvalues --    2.69386   2.70036   2.70897   2.71472   2.72530
  Beta virt. eigenvalues --    2.72983   2.73371   2.74014   2.75106   2.75234
  Beta virt. eigenvalues --    2.76996   2.78279   2.79010   2.79088   2.80330
  Beta virt. eigenvalues --    2.80607   2.81380   2.82929   2.83802   2.85388
  Beta virt. eigenvalues --    2.86161   2.86972   2.87357   2.88559   2.89236
  Beta virt. eigenvalues --    2.90139   2.91059   2.91979   2.93005   2.95416
  Beta virt. eigenvalues --    2.95951   2.97706   2.99001   3.00035   3.02641
  Beta virt. eigenvalues --    3.03501   3.04938   3.05477   3.06696   3.08109
  Beta virt. eigenvalues --    3.09950   3.11668   3.12169   3.12481   3.13921
  Beta virt. eigenvalues --    3.14654   3.16607   3.17650   3.18043   3.18726
  Beta virt. eigenvalues --    3.20190   3.21444   3.22499   3.25881   3.25986
  Beta virt. eigenvalues --    3.26510   3.27641   3.29189   3.31661   3.32100
  Beta virt. eigenvalues --    3.33445   3.34569   3.35291   3.38700   3.39873
  Beta virt. eigenvalues --    3.40417   3.41995   3.42554   3.44148   3.48497
  Beta virt. eigenvalues --    3.52271   3.60127   3.62091   3.70633   3.73616
  Beta virt. eigenvalues --    3.74422   3.75554   3.81342   3.83480   3.85220
  Beta virt. eigenvalues --    3.86403   3.92970   3.94718   3.94981   3.95127
  Beta virt. eigenvalues --    3.96597   3.97295   3.98164   3.99111   3.99437
  Beta virt. eigenvalues --    3.99995   4.00798   4.01074   4.03269   4.04111
  Beta virt. eigenvalues --    4.05289   4.10688   4.11084   4.12240   4.16247
  Beta virt. eigenvalues --    4.16886   4.18656   4.21613   4.24307   4.26919
  Beta virt. eigenvalues --    4.30884   4.36569   4.43092   4.45341   4.46181
  Beta virt. eigenvalues --    4.47354   4.51664   4.81382   4.84771   4.92965
  Beta virt. eigenvalues --    4.95548   5.03255   5.21389   5.21655   5.25630
  Beta virt. eigenvalues --    5.28608   5.29911   5.31802   5.44514   5.47159
  Beta virt. eigenvalues --    5.60892   5.61633   5.63640   5.64808   5.84126
  Beta virt. eigenvalues --    5.84657   5.85857   5.88989   6.12167   6.14809
  Beta virt. eigenvalues --    7.62728   7.66843   7.67825   7.81516   7.86348
  Beta virt. eigenvalues --   10.16626  10.19862  10.21700  10.34189  24.19892
  Beta virt. eigenvalues --   24.22812  24.25461  24.26906  24.28077  24.29963
  Beta virt. eigenvalues --   24.40494  24.41413  24.42230  24.42586  26.40667
  Beta virt. eigenvalues --   26.52685  26.92029  32.94018  36.04518  36.12934
  Beta virt. eigenvalues --   43.76489  43.77046  43.87613  50.49156  50.50051
  Beta virt. eigenvalues --   50.52525  50.54237  50.62244  50.63298 185.46113
  Beta virt. eigenvalues --  217.24882 982.24166
          Condensed to atoms (all electrons):
               1          2          3          4          5          6
     1  C    6.322054  -0.374082   0.382784   0.342503   0.452647  -0.304575
     2  C   -0.374082  11.983370  -0.037628   0.049398  -0.069628  -0.749135
     3  H    0.382784  -0.037628   0.581464  -0.043264  -0.023656   0.024576
     4  H    0.342503   0.049398  -0.043264   0.503923  -0.028989  -0.019902
     5  H    0.452647  -0.069628  -0.023656  -0.028989   0.528443   0.007651
     6  C   -0.304575  -0.749135   0.024576  -0.019902   0.007651   6.409516
     7  H   -0.034616   0.028927  -0.000860   0.009187  -0.000875   0.383753
     8  H    0.030018  -0.045779  -0.006475  -0.001133   0.004215   0.378213
     9  H    0.014456  -0.000384   0.002317   0.001636  -0.000325   0.386173
    10  C   -0.476790  -9.371914   0.007793   0.043308  -0.062314   0.672763
    11  H   -0.105170   0.437400  -0.014067   0.008491  -0.015889  -0.127498
    12  C    0.487873   2.394831  -0.048546  -0.030194   0.024498  -0.523355
    13  N    0.119534   1.293445  -0.014988  -0.004247   0.012063  -0.056362
    14  H   -0.068843  -0.153467  -0.002041   0.009205  -0.004278  -0.071499
    15  H    0.002300   0.210329   0.003901  -0.002733   0.000665  -0.009005
    16  H    0.008110  -0.045367  -0.001052   0.000085   0.000234   0.017308
    17  O    0.006793   0.033336   0.004789  -0.004522   0.000125   0.011092
    18  O    0.029467  -0.093985  -0.008932  -0.010470   0.004536   0.017249
    19  H   -0.001118   0.054965  -0.002896  -0.000518   0.000452  -0.006941
    20  C   -0.000722   0.007817   0.000925  -0.000151   0.000067  -0.000445
    21  C   -0.000396   0.000811  -0.000284   0.000015   0.000045   0.000453
    22  C   -0.000036   0.000290   0.000012  -0.000002   0.000000   0.000024
    23  H   -0.000001   0.000012   0.000000   0.000000   0.000000   0.000000
    24  H   -0.000001  -0.000005   0.000000   0.000000   0.000000   0.000001
    25  H   -0.000002   0.000060   0.000002   0.000000   0.000000   0.000002
    26  C    0.000197  -0.002348  -0.000013   0.000010  -0.000074  -0.000201
    27  H    0.000010  -0.000153  -0.000009   0.000002   0.000000   0.000008
    28  H    0.000034  -0.000166  -0.000017   0.000002  -0.000007  -0.000001
    29  H    0.000075   0.002960   0.000170  -0.000026   0.000083  -0.000027
    30  H    0.000140  -0.001452   0.000047  -0.000001   0.000007  -0.000243
    31  H    0.000042  -0.000102   0.000013   0.000001   0.000000  -0.000030
    32  Cu  -0.054456  -0.005818   0.017238  -0.007419   0.001561   0.108050
    33  Cl  -0.004130   0.001968   0.000369   0.000045  -0.000282   0.008087
    34  O    0.001738  -0.020808  -0.000317   0.000213  -0.000049  -0.001014
    35  O    0.010822   0.079710  -0.001112  -0.000407   0.002078  -0.000296
    36  H    0.002145  -0.023510   0.000573   0.000217  -0.000702  -0.004626
    37  H   -0.007372   0.021005  -0.002943  -0.000100   0.000191   0.002603
    38  H   -0.000629   0.002054   0.000171  -0.000015  -0.000002   0.000187
    39  H    0.000657   0.002191  -0.000163   0.000022   0.000042  -0.000613
    40  N   -0.000070   0.000403   0.000020  -0.000006  -0.000011   0.000163
    41  C    0.002480  -0.018147  -0.000232   0.000182  -0.000162  -0.000490
    42  O   -0.000084   0.001019  -0.000083  -0.000003   0.000012   0.000024
    43  O   -0.000232   0.006258   0.000165  -0.000027  -0.000001  -0.000039
    44  H    0.000419  -0.004994  -0.000551   0.000090   0.000032   0.000239
    45  H   -0.000005  -0.000003   0.000001  -0.000001   0.000001  -0.000003
    46  H   -0.000014   0.000632   0.000030  -0.000007  -0.000001   0.000032
    47  H    0.000283  -0.001037   0.000015   0.000015   0.000001  -0.000009
               7          8          9         10         11         12
     1  C   -0.034616   0.030018   0.014456  -0.476790  -0.105170   0.487873
     2  C    0.028927  -0.045779  -0.000384  -9.371914   0.437400   2.394831
     3  H   -0.000860  -0.006475   0.002317   0.007793  -0.014067  -0.048546
     4  H    0.009187  -0.001133   0.001636   0.043308   0.008491  -0.030194
     5  H   -0.000875   0.004215  -0.000325  -0.062314  -0.015889   0.024498
     6  C    0.383753   0.378213   0.386173   0.672763  -0.127498  -0.523355
     7  H    0.526683  -0.047946  -0.030851   0.042129   0.005007  -0.037407
     8  H   -0.047946   0.640887  -0.035858  -0.069810   0.000897   0.028543
     9  H   -0.030851  -0.035858   0.536668  -0.056669  -0.017241   0.009440
    10  C    0.042129  -0.069810  -0.056669  25.830837   0.148221  -7.407715
    11  H    0.005007   0.000897  -0.017241   0.148221   0.530612   0.019010
    12  C   -0.037407   0.028543   0.009440  -7.407715   0.019010  10.164277
    13  N   -0.010240   0.022143   0.015064  -3.118392  -0.041646   0.897414
    14  H    0.004994  -0.007833  -0.000015   0.983226   0.018777  -0.247806
    15  H   -0.001256  -0.034909   0.007293  -0.354261  -0.021444   0.072460
    16  H    0.000107   0.007041  -0.000683   0.035467   0.001095  -0.032272
    17  O    0.001000  -0.004515   0.000849  -0.177011  -0.010133   0.311436
    18  O    0.001006  -0.000018   0.000177   0.066174   0.000941   0.316113
    19  H   -0.000484   0.000244  -0.000021  -0.190251   0.002577   0.145500
    20  C    0.000070  -0.001235   0.000081  -0.026175  -0.003915  -0.002673
    21  C   -0.000008   0.000641  -0.000051   0.000759   0.001648   0.000571
    22  C    0.000001  -0.000048   0.000005  -0.000273  -0.000327  -0.000960
    23  H    0.000000  -0.000001   0.000000  -0.000064   0.000002   0.000062
    24  H    0.000000   0.000002   0.000000   0.000046   0.000007  -0.000023
    25  H    0.000000  -0.000006   0.000001  -0.000167  -0.000027  -0.000063
    26  C    0.000005  -0.000436   0.000028   0.002540  -0.000640  -0.000533
    27  H    0.000000   0.000018  -0.000002   0.000582   0.000021  -0.000367
    28  H   -0.000001  -0.000001   0.000002  -0.000288   0.000048   0.000127
    29  H   -0.000007   0.000003  -0.000004  -0.011560   0.001011   0.005500
    30  H   -0.000005   0.000108  -0.000015   0.007879  -0.000215  -0.001611
    31  H   -0.000001   0.000007  -0.000001  -0.000359   0.000036   0.000791
    32  Cu  -0.001640   0.002451   0.000341   0.191695  -0.051340  -0.717199
    33  Cl   0.000335  -0.000667   0.000181   0.094980  -0.001461  -0.195223
    34  O   -0.000087   0.000770  -0.000074   0.071081   0.000555   0.017770
    35  O   -0.000849   0.000229   0.001118  -0.145450  -0.010937   0.084484
    36  H    0.000087  -0.000752   0.000225   0.062910   0.000115  -0.021042
    37  H    0.000247  -0.000223   0.000212  -0.008038  -0.002347  -0.011322
    38  H    0.000016  -0.000072   0.000011  -0.009368   0.000181  -0.002097
    39  H   -0.000060   0.000267  -0.000009  -0.027742   0.000517   0.020540
    40  N   -0.000003  -0.000266   0.000025   0.005148  -0.000733  -0.009942
    41  C   -0.000119   0.000960  -0.000058   0.038879   0.004557   0.012283
    42  O    0.000000   0.000002   0.000002  -0.002240  -0.000205   0.002335
    43  O   -0.000035  -0.000194   0.000074  -0.020868  -0.000622  -0.007884
    44  H   -0.000040   0.002291  -0.000205  -0.006814   0.002803   0.016252
    45  H    0.000000  -0.000009   0.000001   0.000400   0.000010  -0.000481
    46  H    0.000001  -0.000096   0.000011   0.000580  -0.000272  -0.002092
    47  H   -0.000007   0.000058  -0.000008   0.000788   0.000240   0.001676
              13         14         15         16         17         18
     1  C    0.119534  -0.068843   0.002300   0.008110   0.006793   0.029467
     2  C    1.293445  -0.153467   0.210329  -0.045367   0.033336  -0.093985
     3  H   -0.014988  -0.002041   0.003901  -0.001052   0.004789  -0.008932
     4  H   -0.004247   0.009205  -0.002733   0.000085  -0.004522  -0.010470
     5  H    0.012063  -0.004278   0.000665   0.000234   0.000125   0.004536
     6  C   -0.056362  -0.071499  -0.009005   0.017308   0.011092   0.017249
     7  H   -0.010240   0.004994  -0.001256   0.000107   0.001000   0.001006
     8  H    0.022143  -0.007833  -0.034909   0.007041  -0.004515  -0.000018
     9  H    0.015064  -0.000015   0.007293  -0.000683   0.000849   0.000177
    10  C   -3.118392   0.983226  -0.354261   0.035467  -0.177011   0.066174
    11  H   -0.041646   0.018777  -0.021444   0.001095  -0.010133   0.000941
    12  C    0.897414  -0.247806   0.072460  -0.032272   0.311436   0.316113
    13  N    7.550290  -0.193075   0.379806   0.364979   0.020665  -0.007134
    14  H   -0.193075   0.470082  -0.001341  -0.012206  -0.014520  -0.018862
    15  H    0.379806  -0.001341   0.498947  -0.043473   0.017454  -0.000188
    16  H    0.364979  -0.012206  -0.043473   0.368020  -0.009487  -0.000965
    17  O    0.020665  -0.014520   0.017454  -0.009487   8.083278  -0.104850
    18  O   -0.007134  -0.018862  -0.000188  -0.000965  -0.104850   7.671411
    19  H    0.008985   0.001376   0.000634  -0.000939  -0.005606   0.277636
    20  C    0.005652  -0.000333   0.012209  -0.005066   0.018615  -0.001962
    21  C    0.002753  -0.000060  -0.006345   0.001661   0.006826   0.000220
    22  C   -0.000090  -0.000017   0.000602  -0.000149  -0.000127  -0.000003
    23  H    0.000023  -0.000001   0.000009  -0.000005   0.000028   0.000000
    24  H    0.000007   0.000000  -0.000020   0.000002   0.000023   0.000000
    25  H   -0.000021  -0.000004   0.000066   0.000000  -0.000056   0.000000
    26  C   -0.002703  -0.000005   0.003424  -0.000576  -0.004696  -0.000054
    27  H   -0.000081   0.000011  -0.000151   0.000025   0.000016   0.000012
    28  H   -0.000159  -0.000009   0.000010   0.000031  -0.000288   0.000003
    29  H    0.001739  -0.000172   0.000110   0.000161   0.001400  -0.000092
    30  H   -0.000341   0.000273  -0.000464  -0.000412   0.001264  -0.000010
    31  H   -0.000077   0.000009  -0.000057   0.000055  -0.000325  -0.000031
    32  Cu  -0.200076  -0.030600   0.046807   0.013247   0.161183  -0.012702
    33  Cl  -0.100708  -0.002305   0.000288   0.009123  -0.043054   0.001253
    34  O   -0.080766   0.000015  -0.005816   0.006480  -0.041526  -0.000503
    35  O   -0.026792  -0.001693   0.006919   0.000637  -0.028257  -0.000026
    36  H   -0.007796   0.001682  -0.000330  -0.000227  -0.001168   0.000052
    37  H    0.004813   0.000043   0.001455  -0.000194  -0.002319   0.000276
    38  H    0.004460  -0.000031   0.001231  -0.001435   0.001410   0.000154
    39  H    0.008781   0.000568  -0.000360  -0.000319  -0.004305  -0.000093
    40  N   -0.006215   0.000101   0.003608  -0.000964  -0.005431   0.000054
    41  C   -0.020249   0.001461  -0.008159   0.004105  -0.044569   0.002368
    42  O    0.000557  -0.000032   0.000033   0.000053   0.000649  -0.000140
    43  O   -0.000938   0.000083   0.001899  -0.000107  -0.009883  -0.000333
    44  H    0.013402  -0.000922  -0.017359   0.006117  -0.003101   0.000200
    45  H   -0.000136   0.000034   0.000102  -0.000053   0.000226  -0.000001
    46  H   -0.000592   0.000023   0.000816  -0.000372   0.000049   0.000014
    47  H   -0.000128   0.000048  -0.000305   0.000160  -0.000517   0.000113
              19         20         21         22         23         24
     1  C   -0.001118  -0.000722  -0.000396  -0.000036  -0.000001  -0.000001
     2  C    0.054965   0.007817   0.000811   0.000290   0.000012  -0.000005
     3  H   -0.002896   0.000925  -0.000284   0.000012   0.000000   0.000000
     4  H   -0.000518  -0.000151   0.000015  -0.000002   0.000000   0.000000
     5  H    0.000452   0.000067   0.000045   0.000000   0.000000   0.000000
     6  C   -0.006941  -0.000445   0.000453   0.000024   0.000000   0.000001
     7  H   -0.000484   0.000070  -0.000008   0.000001   0.000000   0.000000
     8  H    0.000244  -0.001235   0.000641  -0.000048  -0.000001   0.000002
     9  H   -0.000021   0.000081  -0.000051   0.000005   0.000000   0.000000
    10  C   -0.190251  -0.026175   0.000759  -0.000273  -0.000064   0.000046
    11  H    0.002577  -0.003915   0.001648  -0.000327   0.000002   0.000007
    12  C    0.145500  -0.002673   0.000571  -0.000960   0.000062  -0.000023
    13  N    0.008985   0.005652   0.002753  -0.000090   0.000023   0.000007
    14  H    0.001376  -0.000333  -0.000060  -0.000017  -0.000001   0.000000
    15  H    0.000634   0.012209  -0.006345   0.000602   0.000009  -0.000020
    16  H   -0.000939  -0.005066   0.001661  -0.000149  -0.000005   0.000002
    17  O   -0.005606   0.018615   0.006826  -0.000127   0.000028   0.000023
    18  O    0.277636  -0.001962   0.000220  -0.000003   0.000000   0.000000
    19  H    0.373235  -0.002031   0.000327  -0.000032   0.000000   0.000000
    20  C   -0.002031  24.331998 -10.289152   1.274755   0.016824  -0.028617
    21  C    0.000327 -10.289152  15.321590  -1.410716  -0.021759   0.005750
    22  C   -0.000032   1.274755  -1.410716   6.273076   0.413343   0.420138
    23  H    0.000000   0.016824  -0.021759   0.413343   0.553325  -0.008440
    24  H    0.000000  -0.028617   0.005750   0.420138  -0.008440   0.513539
    25  H   -0.000001   0.008100   0.017269   0.356063  -0.054982  -0.045840
    26  C   -0.000069   1.860877  -2.482021  -0.011853   0.006667  -0.042738
    27  H    0.000011  -0.350759   0.712658  -0.078538  -0.013029  -0.017312
    28  H    0.000008   0.031214  -0.210807  -0.007088  -0.002545  -0.012752
    29  H    0.000004   0.170843  -0.001966   0.023947  -0.000987   0.004920
    30  H   -0.000017  -0.226899   0.298145  -0.023615  -0.000122   0.010962
    31  H   -0.000009   0.702586  -0.287799  -0.040721  -0.005506  -0.000228
    32  Cu  -0.018422   0.542850   0.095274   0.034038   0.006350   0.002432
    33  Cl  -0.001284  -0.315995   0.068901  -0.015488  -0.002113  -0.000457
    34  O    0.000658  -0.063076   0.000906  -0.001071  -0.000133  -0.000018
    35  O    0.000932  -0.075027   0.004944  -0.002621  -0.000121  -0.000104
    36  H   -0.000225   0.006509  -0.034129   0.000198  -0.000224  -0.000257
    37  H    0.000287   0.010672  -0.017958   0.000963  -0.000043  -0.000166
    38  H    0.000124  -0.014321   0.001540  -0.000985  -0.000172  -0.000065
    39  H    0.000512  -0.002663  -0.001305  -0.000538  -0.000028  -0.000001
    40  N   -0.000077  -2.007526   0.405635   0.129550  -0.003336   0.007765
    41  C    0.001983  -8.705189   2.862341  -0.578388  -0.046920   0.000240
    42  O   -0.000179  -0.054733   0.036388   0.009319   0.000907   0.000554
    43  O    0.000495   0.180223  -0.027369   0.019015   0.001917   0.001144
    44  H    0.000355  -0.653270   0.650535  -0.111121   0.004817   0.006386
    45  H   -0.000004  -0.187818   0.130097  -0.041815  -0.011817  -0.001154
    46  H   -0.000051   0.094235   0.005808   0.022116   0.003601   0.000367
    47  H    0.000308  -0.204782   0.051709  -0.010591  -0.000899  -0.000111
              25         26         27         28         29         30
     1  C   -0.000002   0.000197   0.000010   0.000034   0.000075   0.000140
     2  C    0.000060  -0.002348  -0.000153  -0.000166   0.002960  -0.001452
     3  H    0.000002  -0.000013  -0.000009  -0.000017   0.000170   0.000047
     4  H    0.000000   0.000010   0.000002   0.000002  -0.000026  -0.000001
     5  H    0.000000  -0.000074   0.000000  -0.000007   0.000083   0.000007
     6  C    0.000002  -0.000201   0.000008  -0.000001  -0.000027  -0.000243
     7  H    0.000000   0.000005   0.000000  -0.000001  -0.000007  -0.000005
     8  H   -0.000006  -0.000436   0.000018  -0.000001   0.000003   0.000108
     9  H    0.000001   0.000028  -0.000002   0.000002  -0.000004  -0.000015
    10  C   -0.000167   0.002540   0.000582  -0.000288  -0.011560   0.007879
    11  H   -0.000027  -0.000640   0.000021   0.000048   0.001011  -0.000215
    12  C   -0.000063  -0.000533  -0.000367   0.000127   0.005500  -0.001611
    13  N   -0.000021  -0.002703  -0.000081  -0.000159   0.001739  -0.000341
    14  H   -0.000004  -0.000005   0.000011  -0.000009  -0.000172   0.000273
    15  H    0.000066   0.003424  -0.000151   0.000010   0.000110  -0.000464
    16  H    0.000000  -0.000576   0.000025   0.000031   0.000161  -0.000412
    17  O   -0.000056  -0.004696   0.000016  -0.000288   0.001400   0.001264
    18  O    0.000000  -0.000054   0.000012   0.000003  -0.000092  -0.000010
    19  H   -0.000001  -0.000069   0.000011   0.000008   0.000004  -0.000017
    20  C    0.008100   1.860877  -0.350759   0.031214   0.170843  -0.226899
    21  C    0.017269  -2.482021   0.712658  -0.210807  -0.001966   0.298145
    22  C    0.356063  -0.011853  -0.078538  -0.007088   0.023947  -0.023615
    23  H   -0.054982   0.006667  -0.013029  -0.002545  -0.000987  -0.000122
    24  H   -0.045840  -0.042738  -0.017312  -0.012752   0.004920   0.010962
    25  H    0.568013  -0.009301   0.013935   0.008964  -0.002776  -0.005098
    26  C   -0.009301   6.977952  -0.122313   0.521542   0.306262   0.204091
    27  H    0.013935  -0.122313   0.489392  -0.004436  -0.026767   0.018006
    28  H    0.008964   0.521542  -0.004436   0.511137  -0.022827  -0.055099
    29  H   -0.002776   0.306262  -0.026767  -0.022827   0.639688  -0.079621
    30  H   -0.005098   0.204091   0.018006  -0.055099  -0.079621   0.616316
    31  H   -0.000405   0.083361  -0.014378   0.002356   0.003910  -0.009131
    32  Cu  -0.004993  -0.163426  -0.012576  -0.019339   0.070530   0.031896
    33  Cl   0.001739   0.015837   0.006309   0.005828  -0.030812   0.019022
    34  O    0.000019   0.001592   0.000302   0.000182  -0.001451   0.000757
    35  O    0.000131   0.031568   0.001283   0.003468  -0.006681  -0.009399
    36  H    0.000256   0.029341   0.000700   0.001917  -0.014394   0.005593
    37  H    0.000116   0.014976   0.000708   0.001317  -0.011571  -0.000091
    38  H    0.000302   0.001144   0.000011   0.000241   0.000671  -0.002057
    39  H   -0.000032   0.000618   0.000067   0.000028  -0.000006   0.000116
    40  N    0.002191  -0.007984   0.022488   0.005570  -0.048468   0.066833
    41  C    0.000483  -0.168652   0.118097   0.052240  -0.222033   0.019275
    42  O   -0.000257  -0.059509   0.003031  -0.003436   0.006572   0.001558
    43  O   -0.001547   0.004733  -0.009646  -0.001478   0.025432  -0.011829
    44  H   -0.022223  -0.230673  -0.000456  -0.001305   0.030198  -0.048394
    45  H    0.007962  -0.002428   0.006060   0.001723  -0.000772   0.003025
    46  H   -0.000190  -0.016688   0.001136  -0.001883  -0.003082   0.009071
    47  H   -0.000192   0.000667   0.003033   0.001029  -0.005001   0.000405
              31         32         33         34         35         36
     1  C    0.000042  -0.054456  -0.004130   0.001738   0.010822   0.002145
     2  C   -0.000102  -0.005818   0.001968  -0.020808   0.079710  -0.023510
     3  H    0.000013   0.017238   0.000369  -0.000317  -0.001112   0.000573
     4  H    0.000001  -0.007419   0.000045   0.000213  -0.000407   0.000217
     5  H    0.000000   0.001561  -0.000282  -0.000049   0.002078  -0.000702
     6  C   -0.000030   0.108050   0.008087  -0.001014  -0.000296  -0.004626
     7  H   -0.000001  -0.001640   0.000335  -0.000087  -0.000849   0.000087
     8  H    0.000007   0.002451  -0.000667   0.000770   0.000229  -0.000752
     9  H   -0.000001   0.000341   0.000181  -0.000074   0.001118   0.000225
    10  C   -0.000359   0.191695   0.094980   0.071081  -0.145450   0.062910
    11  H    0.000036  -0.051340  -0.001461   0.000555  -0.010937   0.000115
    12  C    0.000791  -0.717199  -0.195223   0.017770   0.084484  -0.021042
    13  N   -0.000077  -0.200076  -0.100708  -0.080766  -0.026792  -0.007796
    14  H    0.000009  -0.030600  -0.002305   0.000015  -0.001693   0.001682
    15  H   -0.000057   0.046807   0.000288  -0.005816   0.006919  -0.000330
    16  H    0.000055   0.013247   0.009123   0.006480   0.000637  -0.000227
    17  O   -0.000325   0.161183  -0.043054  -0.041526  -0.028257  -0.001168
    18  O   -0.000031  -0.012702   0.001253  -0.000503  -0.000026   0.000052
    19  H   -0.000009  -0.018422  -0.001284   0.000658   0.000932  -0.000225
    20  C    0.702586   0.542850  -0.315995  -0.063076  -0.075027   0.006509
    21  C   -0.287799   0.095274   0.068901   0.000906   0.004944  -0.034129
    22  C   -0.040721   0.034038  -0.015488  -0.001071  -0.002621   0.000198
    23  H   -0.005506   0.006350  -0.002113  -0.000133  -0.000121  -0.000224
    24  H   -0.000228   0.002432  -0.000457  -0.000018  -0.000104  -0.000257
    25  H   -0.000405  -0.004993   0.001739   0.000019   0.000131   0.000256
    26  C    0.083361  -0.163426   0.015837   0.001592   0.031568   0.029341
    27  H   -0.014378  -0.012576   0.006309   0.000302   0.001283   0.000700
    28  H    0.002356  -0.019339   0.005828   0.000182   0.003468   0.001917
    29  H    0.003910   0.070530  -0.030812  -0.001451  -0.006681  -0.014394
    30  H   -0.009131   0.031896   0.019022   0.000757  -0.009399   0.005593
    31  H    0.417685  -0.023679   0.004916   0.000939  -0.000026   0.000438
    32  Cu  -0.023679  30.434533  -0.903422   0.093693   0.074257  -0.039157
    33  Cl   0.004916  -0.903422  18.472793   0.026214   0.004517   0.049158
    34  O    0.000939   0.093693   0.026214   7.639358   0.014326   0.002049
    35  O   -0.000026   0.074257   0.004517   0.014326   7.584400   0.309376
    36  H    0.000438  -0.039157   0.049158   0.002049   0.309376   0.390771
    37  H    0.000082  -0.046346   0.017898   0.000468   0.346666  -0.027520
    38  H    0.001217  -0.006406   0.028653   0.306955   0.001219  -0.000723
    39  H    0.001120  -0.045754   0.015826   0.335854  -0.000143   0.000598
    40  N   -0.111777  -0.138459  -0.015100   0.015592   0.004595   0.008065
    41  C   -0.082388  -0.916106   0.360748   0.073194   0.086407   0.027432
    42  O   -0.006173   0.015263  -0.005338  -0.001372  -0.003031  -0.000872
    43  O   -0.008442   0.091348   0.027789  -0.012817  -0.017400  -0.000047
    44  H    0.013507   0.027254   0.141494   0.013596   0.011114  -0.021133
    45  H    0.002382  -0.023560   0.012121   0.000168   0.000299   0.000620
    46  H   -0.019369   0.043977  -0.021620  -0.000829  -0.001268   0.000910
    47  H    0.004328  -0.020953   0.001907   0.001004   0.001287   0.000623
              37         38         39         40         41         42
     1  C   -0.007372  -0.000629   0.000657  -0.000070   0.002480  -0.000084
     2  C    0.021005   0.002054   0.002191   0.000403  -0.018147   0.001019
     3  H   -0.002943   0.000171  -0.000163   0.000020  -0.000232  -0.000083
     4  H   -0.000100  -0.000015   0.000022  -0.000006   0.000182  -0.000003
     5  H    0.000191  -0.000002   0.000042  -0.000011  -0.000162   0.000012
     6  C    0.002603   0.000187  -0.000613   0.000163  -0.000490   0.000024
     7  H    0.000247   0.000016  -0.000060  -0.000003  -0.000119   0.000000
     8  H   -0.000223  -0.000072   0.000267  -0.000266   0.000960   0.000002
     9  H    0.000212   0.000011  -0.000009   0.000025  -0.000058   0.000002
    10  C   -0.008038  -0.009368  -0.027742   0.005148   0.038879  -0.002240
    11  H   -0.002347   0.000181   0.000517  -0.000733   0.004557  -0.000205
    12  C   -0.011322  -0.002097   0.020540  -0.009942   0.012283   0.002335
    13  N    0.004813   0.004460   0.008781  -0.006215  -0.020249   0.000557
    14  H    0.000043  -0.000031   0.000568   0.000101   0.001461  -0.000032
    15  H    0.001455   0.001231  -0.000360   0.003608  -0.008159   0.000033
    16  H   -0.000194  -0.001435  -0.000319  -0.000964   0.004105   0.000053
    17  O   -0.002319   0.001410  -0.004305  -0.005431  -0.044569   0.000649
    18  O    0.000276   0.000154  -0.000093   0.000054   0.002368  -0.000140
    19  H    0.000287   0.000124   0.000512  -0.000077   0.001983  -0.000179
    20  C    0.010672  -0.014321  -0.002663  -2.007526  -8.705189  -0.054733
    21  C   -0.017958   0.001540  -0.001305   0.405635   2.862341   0.036388
    22  C    0.000963  -0.000985  -0.000538   0.129550  -0.578388   0.009319
    23  H   -0.000043  -0.000172  -0.000028  -0.003336  -0.046920   0.000907
    24  H   -0.000166  -0.000065  -0.000001   0.007765   0.000240   0.000554
    25  H    0.000116   0.000302  -0.000032   0.002191   0.000483  -0.000257
    26  C    0.014976   0.001144   0.000618  -0.007984  -0.168652  -0.059509
    27  H    0.000708   0.000011   0.000067   0.022488   0.118097   0.003031
    28  H    0.001317   0.000241   0.000028   0.005570   0.052240  -0.003436
    29  H   -0.011571   0.000671  -0.000006  -0.048468  -0.222033   0.006572
    30  H   -0.000091  -0.002057   0.000116   0.066833   0.019275   0.001558
    31  H    0.000082   0.001217   0.001120  -0.111777  -0.082388  -0.006173
    32  Cu  -0.046346  -0.006406  -0.045754  -0.138459  -0.916106   0.015263
    33  Cl   0.017898   0.028653   0.015826  -0.015100   0.360748  -0.005338
    34  O    0.000468   0.306955   0.335854   0.015592   0.073194  -0.001372
    35  O    0.346666   0.001219  -0.000143   0.004595   0.086407  -0.003031
    36  H   -0.027520  -0.000723   0.000598   0.008065   0.027432  -0.000872
    37  H    0.383433   0.000089  -0.000198   0.002360   0.001137  -0.000126
    38  H    0.000089   0.378969  -0.029896   0.004708   0.018433   0.000090
    39  H   -0.000198  -0.029896   0.364359  -0.000119   0.006500   0.000390
    40  N    0.002360   0.004708  -0.000119   7.701876   0.858335  -0.013089
    41  C    0.001137   0.018433   0.006500   0.858335  11.717405   0.294350
    42  O   -0.000126   0.000090   0.000390  -0.013089   0.294350   7.750822
    43  O    0.005894  -0.000636   0.002156  -0.068309  -0.072181  -0.117996
    44  H   -0.003534   0.002746   0.003516  -0.262487   0.271206   0.003786
    45  H    0.000119   0.001796   0.000358   0.304830   0.085889   0.001878
    46  H    0.000226  -0.006930  -0.002444   0.314181  -0.095764  -0.002186
    47  H   -0.001017   0.000400   0.000451   0.010130   0.164511   0.276602
              43         44         45         46         47
     1  C   -0.000232   0.000419  -0.000005  -0.000014   0.000283
     2  C    0.006258  -0.004994  -0.000003   0.000632  -0.001037
     3  H    0.000165  -0.000551   0.000001   0.000030   0.000015
     4  H   -0.000027   0.000090  -0.000001  -0.000007   0.000015
     5  H   -0.000001   0.000032   0.000001  -0.000001   0.000001
     6  C   -0.000039   0.000239  -0.000003   0.000032  -0.000009
     7  H   -0.000035  -0.000040   0.000000   0.000001  -0.000007
     8  H   -0.000194   0.002291  -0.000009  -0.000096   0.000058
     9  H    0.000074  -0.000205   0.000001   0.000011  -0.000008
    10  C   -0.020868  -0.006814   0.000400   0.000580   0.000788
    11  H   -0.000622   0.002803   0.000010  -0.000272   0.000240
    12  C   -0.007884   0.016252  -0.000481  -0.002092   0.001676
    13  N   -0.000938   0.013402  -0.000136  -0.000592  -0.000128
    14  H    0.000083  -0.000922   0.000034   0.000023   0.000048
    15  H    0.001899  -0.017359   0.000102   0.000816  -0.000305
    16  H   -0.000107   0.006117  -0.000053  -0.000372   0.000160
    17  O   -0.009883  -0.003101   0.000226   0.000049  -0.000517
    18  O   -0.000333   0.000200  -0.000001   0.000014   0.000113
    19  H    0.000495   0.000355  -0.000004  -0.000051   0.000308
    20  C    0.180223  -0.653270  -0.187818   0.094235  -0.204782
    21  C   -0.027369   0.650535   0.130097   0.005808   0.051709
    22  C    0.019015  -0.111121  -0.041815   0.022116  -0.010591
    23  H    0.001917   0.004817  -0.011817   0.003601  -0.000899
    24  H    0.001144   0.006386  -0.001154   0.000367  -0.000111
    25  H   -0.001547  -0.022223   0.007962  -0.000190  -0.000192
    26  C    0.004733  -0.230673  -0.002428  -0.016688   0.000667
    27  H   -0.009646  -0.000456   0.006060   0.001136   0.003033
    28  H   -0.001478  -0.001305   0.001723  -0.001883   0.001029
    29  H    0.025432   0.030198  -0.000772  -0.003082  -0.005001
    30  H   -0.011829  -0.048394   0.003025   0.009071   0.000405
    31  H   -0.008442   0.013507   0.002382  -0.019369   0.004328
    32  Cu   0.091348   0.027254  -0.023560   0.043977  -0.020953
    33  Cl   0.027789   0.141494   0.012121  -0.021620   0.001907
    34  O   -0.012817   0.013596   0.000168  -0.000829   0.001004
    35  O   -0.017400   0.011114   0.000299  -0.001268   0.001287
    36  H   -0.000047  -0.021133   0.000620   0.000910   0.000623
    37  H    0.005894  -0.003534   0.000119   0.000226  -0.001017
    38  H   -0.000636   0.002746   0.001796  -0.006930   0.000400
    39  H    0.002156   0.003516   0.000358  -0.002444   0.000451
    40  N   -0.068309  -0.262487   0.304830   0.314181   0.010130
    41  C   -0.072181   0.271206   0.085889  -0.095764   0.164511
    42  O   -0.117996   0.003786   0.001878  -0.002186   0.276602
    43  O    8.338798   0.022641   0.003151  -0.002590  -0.021070
    44  H    0.022641   1.043289  -0.000909  -0.019638   0.006445
    45  H    0.003151  -0.000909   0.352054  -0.020871   0.001150
    46  H   -0.002590  -0.019638  -0.020871   0.321474  -0.002482
    47  H   -0.021070   0.006445   0.001150  -0.002482   0.379556
          Atomic-Atomic Spin Densities.
               1          2          3          4          5          6
     1  C   -0.002976   0.004569  -0.000104  -0.000151   0.000203   0.001482
     2  C    0.004569  -0.010190   0.000642  -0.000033  -0.000344  -0.004207
     3  H   -0.000104   0.000642   0.000136  -0.000006  -0.000062   0.000444
     4  H   -0.000151  -0.000033  -0.000006  -0.000044   0.000011  -0.000294
     5  H    0.000203  -0.000344  -0.000062   0.000011  -0.000008  -0.000165
     6  C    0.001482  -0.004207   0.000444  -0.000294  -0.000165  -0.002006
     7  H    0.000074   0.000209  -0.000015   0.000022   0.000008   0.000207
     8  H    0.000240  -0.000426  -0.000032   0.000027  -0.000011  -0.000622
     9  H    0.000142  -0.000609   0.000092  -0.000044  -0.000061   0.000151
    10  C   -0.005028   0.004841   0.000041  -0.000157   0.000318   0.005535
    11  H   -0.001066   0.003124   0.000013  -0.000044   0.000010   0.000504
    12  C    0.001253   0.002769  -0.001997   0.000796   0.000282  -0.000337
    13  N   -0.000247   0.000524  -0.000088  -0.000045   0.000036  -0.000768
    14  H    0.000342  -0.000647  -0.000047   0.000093   0.000000   0.000495
    15  H   -0.000096   0.000485   0.000030  -0.000013   0.000000   0.000342
    16  H    0.000029  -0.000129   0.000022  -0.000012  -0.000006  -0.000141
    17  O   -0.001774   0.006974   0.000428  -0.000160  -0.000005   0.000596
    18  O   -0.000160   0.000734   0.000087  -0.000037  -0.000012   0.000000
    19  H    0.000141  -0.000011  -0.000050   0.000044   0.000001   0.000053
    20  C   -0.000044   0.000201  -0.000004  -0.000002   0.000001   0.000017
    21  C   -0.000036   0.000214   0.000003  -0.000001   0.000001   0.000009
    22  C   -0.000001   0.000005   0.000000   0.000000   0.000000   0.000001
    23  H    0.000000   0.000001   0.000000   0.000000   0.000000   0.000000
    24  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    25  H    0.000000   0.000002   0.000000   0.000000   0.000000   0.000000
    26  C    0.000060  -0.000289  -0.000006   0.000002  -0.000002  -0.000023
    27  H   -0.000001   0.000004   0.000002   0.000000   0.000000   0.000000
    28  H    0.000007  -0.000026   0.000000   0.000000   0.000000  -0.000003
    29  H   -0.000044   0.000192   0.000003  -0.000002   0.000001   0.000017
    30  H   -0.000002  -0.000023  -0.000007   0.000000   0.000001   0.000001
    31  H    0.000002  -0.000013   0.000001   0.000000   0.000000   0.000000
    32  Cu   0.001133  -0.002065   0.000492  -0.000040  -0.000127  -0.000233
    33  Cl   0.000343   0.000283   0.000230  -0.000015  -0.000051   0.000001
    34  O    0.000190  -0.001353  -0.000104   0.000024   0.000006  -0.000097
    35  O    0.000821  -0.003120  -0.000367   0.000066   0.000027  -0.000457
    36  H    0.000204  -0.000544   0.000027   0.000007  -0.000017  -0.000032
    37  H    0.000146  -0.000267   0.000144  -0.000004  -0.000026  -0.000054
    38  H    0.000031  -0.000020   0.000000   0.000002  -0.000001   0.000005
    39  H    0.000021  -0.000071   0.000005   0.000002  -0.000002  -0.000003
    40  N    0.000014  -0.000103   0.000001   0.000000   0.000000  -0.000004
    41  C    0.000069  -0.000334   0.000037   0.000001  -0.000007  -0.000015
    42  O   -0.000001   0.000011  -0.000001   0.000000   0.000000   0.000000
    43  O    0.000084  -0.000294   0.000018   0.000002  -0.000005  -0.000017
    44  H    0.000036  -0.000260  -0.000035   0.000004   0.000003  -0.000055
    45  H    0.000000   0.000002   0.000001   0.000000   0.000000   0.000000
    46  H   -0.000007   0.000038   0.000003  -0.000001   0.000000   0.000004
    47  H    0.000006  -0.000012   0.000001   0.000001  -0.000001   0.000001
               7          8          9         10         11         12
     1  C    0.000074   0.000240   0.000142  -0.005028  -0.001066   0.001253
     2  C    0.000209  -0.000426  -0.000609   0.004841   0.003124   0.002769
     3  H   -0.000015  -0.000032   0.000092   0.000041   0.000013  -0.001997
     4  H    0.000022   0.000027  -0.000044  -0.000157  -0.000044   0.000796
     5  H    0.000008  -0.000011  -0.000061   0.000318   0.000010   0.000282
     6  C    0.000207  -0.000622   0.000151   0.005535   0.000504  -0.000337
     7  H   -0.000047  -0.000002   0.000021  -0.000275   0.000001  -0.000236
     8  H   -0.000002  -0.000211  -0.000088   0.001124   0.000037   0.000641
     9  H    0.000021  -0.000088   0.000206   0.000411   0.000101  -0.000387
    10  C   -0.000275   0.001124   0.000411   0.017828  -0.003681  -0.023219
    11  H    0.000001   0.000037   0.000101  -0.003681  -0.000765   0.000112
    12  C   -0.000236   0.000641  -0.000387  -0.023219   0.000112   0.037049
    13  N    0.000124  -0.000273  -0.000182  -0.010575   0.000091   0.013302
    14  H   -0.000095   0.000008   0.000041   0.002013   0.000027  -0.001874
    15  H   -0.000015   0.000251   0.000035  -0.001196   0.000056  -0.001161
    16  H    0.000011  -0.000020   0.000005   0.000844  -0.000005  -0.000416
    17  O    0.000050  -0.000084   0.000056  -0.012802  -0.000231  -0.011142
    18  O    0.000006  -0.000020   0.000010  -0.001561   0.000060  -0.001572
    19  H   -0.000011   0.000000   0.000003   0.000090   0.000037  -0.000270
    20  C    0.000000   0.000001   0.000000  -0.000522  -0.000056   0.000126
    21  C    0.000000  -0.000001   0.000001  -0.000620  -0.000064   0.000232
    22  C    0.000000   0.000000   0.000000  -0.000016   0.000000  -0.000001
    23  H    0.000000   0.000000   0.000000  -0.000004   0.000000   0.000005
    24  H    0.000000   0.000000   0.000000  -0.000002   0.000000   0.000003
    25  H    0.000000   0.000000   0.000000   0.000005   0.000001  -0.000020
    26  C   -0.000001  -0.000002  -0.000001   0.000618   0.000098  -0.000012
    27  H    0.000000   0.000000   0.000000   0.000004   0.000002  -0.000040
    28  H    0.000000  -0.000001   0.000000   0.000046   0.000011  -0.000002
    29  H    0.000000   0.000003   0.000001  -0.000292  -0.000065  -0.000046
    30  H    0.000000   0.000004  -0.000002  -0.000044  -0.000016   0.000192
    31  H    0.000000   0.000000   0.000000   0.000066   0.000003  -0.000064
    32  Cu  -0.000014  -0.000228   0.000102   0.008310  -0.000076  -0.011397
    33  Cl   0.000003  -0.000396   0.000108   0.009454   0.000859  -0.016055
    34  O   -0.000009   0.000043  -0.000014   0.002051  -0.000020   0.006810
    35  O   -0.000022   0.000094  -0.000066   0.001752   0.000332   0.009066
    36  H   -0.000005  -0.000034   0.000015   0.001292   0.000269  -0.001004
    37  H   -0.000001  -0.000028   0.000017   0.001139   0.000255  -0.001906
    38  H   -0.000002  -0.000009   0.000002   0.000555   0.000013  -0.000644
    39  H    0.000000  -0.000009   0.000001   0.000564   0.000024  -0.000900
    40  N    0.000000   0.000001   0.000000   0.000492   0.000041  -0.000204
    41  C    0.000000  -0.000013   0.000004   0.001881   0.000131  -0.002412
    42  O    0.000000   0.000000   0.000000  -0.000033  -0.000002   0.000046
    43  O    0.000000  -0.000013   0.000002   0.001416   0.000096  -0.001433
    44  H    0.000000   0.000009  -0.000008  -0.000423  -0.000050   0.002238
    45  H    0.000000  -0.000001   0.000000   0.000028   0.000004  -0.000066
    46  H    0.000000   0.000001   0.000000  -0.000088  -0.000002  -0.000147
    47  H    0.000000   0.000000   0.000000   0.000081   0.000002  -0.000118
              13         14         15         16         17         18
     1  C   -0.000247   0.000342  -0.000096   0.000029  -0.001774  -0.000160
     2  C    0.000524  -0.000647   0.000485  -0.000129   0.006974   0.000734
     3  H   -0.000088  -0.000047   0.000030   0.000022   0.000428   0.000087
     4  H   -0.000045   0.000093  -0.000013  -0.000012  -0.000160  -0.000037
     5  H    0.000036   0.000000   0.000000  -0.000006  -0.000005  -0.000012
     6  C   -0.000768   0.000495   0.000342  -0.000141   0.000596   0.000000
     7  H    0.000124  -0.000095  -0.000015   0.000011   0.000050   0.000006
     8  H   -0.000273   0.000008   0.000251  -0.000020  -0.000084  -0.000020
     9  H   -0.000182   0.000041   0.000035   0.000005   0.000056   0.000010
    10  C   -0.010575   0.002013  -0.001196   0.000844  -0.012802  -0.001561
    11  H    0.000091   0.000027   0.000056  -0.000005  -0.000231   0.000060
    12  C    0.013302  -0.001874  -0.001161  -0.000416  -0.011142  -0.001572
    13  N    0.003499  -0.000668   0.000377  -0.000844   0.000667  -0.000252
    14  H   -0.000668  -0.000370   0.000034   0.000138   0.000017   0.000071
    15  H    0.000377   0.000034  -0.000630   0.000054   0.000281   0.000056
    16  H   -0.000844   0.000138   0.000054  -0.000075   0.000061   0.000013
    17  O    0.000667   0.000017   0.000281   0.000061   0.069181  -0.000049
    18  O   -0.000252   0.000071   0.000056   0.000013  -0.000049   0.002757
    19  H    0.000096  -0.000081  -0.000003   0.000017   0.000268   0.000273
    20  C    0.000270  -0.000021  -0.000014  -0.000001   0.000076  -0.000015
    21  C    0.000050  -0.000006   0.000038   0.000016  -0.000219  -0.000003
    22  C    0.000004   0.000000  -0.000003   0.000000   0.000000   0.000000
    23  H    0.000001   0.000000   0.000000   0.000000  -0.000002   0.000000
    24  H    0.000000   0.000000   0.000000   0.000000  -0.000001   0.000000
    25  H   -0.000002   0.000000   0.000002   0.000000   0.000005   0.000000
    26  C   -0.000100   0.000006  -0.000019  -0.000013   0.000179   0.000002
    27  H   -0.000002   0.000000   0.000003   0.000000   0.000010   0.000000
    28  H   -0.000008   0.000000   0.000001  -0.000001   0.000014   0.000000
    29  H    0.000037  -0.000002  -0.000001   0.000003  -0.000046   0.000001
    30  H    0.000044  -0.000001  -0.000026   0.000000  -0.000098  -0.000002
    31  H   -0.000007   0.000000   0.000002  -0.000001   0.000045   0.000001
    32  Cu  -0.001728   0.000351  -0.000073  -0.000187  -0.013760   0.001474
    33  Cl  -0.006810   0.000010   0.001807   0.000838   0.008625   0.000126
    34  O    0.002088  -0.000041  -0.000376  -0.000184  -0.008177  -0.000203
    35  O    0.001269  -0.000020  -0.000415  -0.000074  -0.009048  -0.000246
    36  H   -0.000327   0.000001   0.000078   0.000014   0.000523   0.000014
    37  H   -0.000284   0.000014   0.000089   0.000008   0.001354   0.000037
    38  H   -0.000247  -0.000025   0.000040   0.000042   0.000432   0.000020
    39  H   -0.000131  -0.000019   0.000058   0.000020   0.001129   0.000024
    40  N   -0.000050   0.000009  -0.000032  -0.000024   0.000345   0.000003
    41  C   -0.000565   0.000035   0.000090  -0.000020   0.001298   0.000055
    42  O    0.000004  -0.000001  -0.000001   0.000001   0.000005   0.000000
    43  O   -0.000368   0.000006   0.000084  -0.000008   0.002468   0.000048
    44  H    0.000263  -0.000007  -0.000053  -0.000018  -0.001078  -0.000029
    45  H   -0.000004   0.000000   0.000007   0.000000   0.000041   0.000000
    46  H   -0.000018   0.000001   0.000002   0.000006  -0.000015   0.000002
    47  H   -0.000014   0.000000   0.000001   0.000001   0.000012   0.000004
              19         20         21         22         23         24
     1  C    0.000141  -0.000044  -0.000036  -0.000001   0.000000   0.000000
     2  C   -0.000011   0.000201   0.000214   0.000005   0.000001   0.000000
     3  H   -0.000050  -0.000004   0.000003   0.000000   0.000000   0.000000
     4  H    0.000044  -0.000002  -0.000001   0.000000   0.000000   0.000000
     5  H    0.000001   0.000001   0.000001   0.000000   0.000000   0.000000
     6  C    0.000053   0.000017   0.000009   0.000001   0.000000   0.000000
     7  H   -0.000011   0.000000   0.000000   0.000000   0.000000   0.000000
     8  H    0.000000   0.000001  -0.000001   0.000000   0.000000   0.000000
     9  H    0.000003   0.000000   0.000001   0.000000   0.000000   0.000000
    10  C    0.000090  -0.000522  -0.000620  -0.000016  -0.000004  -0.000002
    11  H    0.000037  -0.000056  -0.000064   0.000000   0.000000   0.000000
    12  C   -0.000270   0.000126   0.000232  -0.000001   0.000005   0.000003
    13  N    0.000096   0.000270   0.000050   0.000004   0.000001   0.000000
    14  H   -0.000081  -0.000021  -0.000006   0.000000   0.000000   0.000000
    15  H   -0.000003  -0.000014   0.000038  -0.000003   0.000000   0.000000
    16  H    0.000017  -0.000001   0.000016   0.000000   0.000000   0.000000
    17  O    0.000268   0.000076  -0.000219   0.000000  -0.000002  -0.000001
    18  O    0.000273  -0.000015  -0.000003   0.000000   0.000000   0.000000
    19  H   -0.000267   0.000003   0.000007   0.000000   0.000000   0.000000
    20  C    0.000003  -0.022717   0.038442  -0.000301   0.000422   0.000587
    21  C    0.000007   0.038442  -0.070120   0.004020  -0.000807  -0.001124
    22  C    0.000000  -0.000301   0.004020   0.000334   0.000119   0.000154
    23  H    0.000000   0.000422  -0.000807   0.000119   0.000002   0.000023
    24  H    0.000000   0.000587  -0.001124   0.000154   0.000023   0.000011
    25  H    0.000000   0.000357  -0.000100  -0.000130  -0.000173  -0.000139
    26  C   -0.000006  -0.015637   0.030962  -0.002697   0.000359   0.000475
    27  H    0.000000   0.001530  -0.002460   0.000243  -0.000121  -0.000136
    28  H    0.000000  -0.001954   0.003706  -0.000169   0.000069   0.000112
    29  H    0.000004   0.000756  -0.003413   0.000144  -0.000060  -0.000062
    30  H   -0.000001   0.000918  -0.001535   0.000219   0.000098   0.000114
    31  H   -0.000001  -0.001706   0.002142  -0.000155   0.000019   0.000017
    32  Cu  -0.000207   0.005196  -0.009266   0.000299   0.000080   0.000041
    33  Cl  -0.000063   0.002282  -0.001271   0.000021  -0.000167  -0.000124
    34  O   -0.000065  -0.000368   0.000425   0.000003   0.000005   0.000003
    35  O   -0.000041  -0.000254   0.000715   0.000006   0.000008   0.000006
    36  H   -0.000018  -0.000101   0.000830  -0.000018   0.000001   0.000003
    37  H   -0.000011   0.000104   0.000276  -0.000004  -0.000001  -0.000001
    38  H   -0.000016  -0.000331   0.000220  -0.000005  -0.000001   0.000001
    39  H   -0.000013  -0.000095   0.000174   0.000002   0.000001   0.000001
    40  N   -0.000004  -0.003789   0.010956  -0.000762   0.000114   0.000116
    41  C   -0.000017  -0.006192   0.008664  -0.001610  -0.000101  -0.000115
    42  O   -0.000001   0.000624  -0.000493  -0.000019   0.000004   0.000002
    43  O   -0.000025   0.000667  -0.003451   0.000091  -0.000039  -0.000025
    44  H    0.000009   0.001153  -0.005502   0.000626   0.000323   0.000157
    45  H   -0.000001   0.000359   0.000435  -0.000051  -0.000051  -0.000038
    46  H    0.000002   0.001788  -0.003017   0.000028  -0.000108  -0.000048
    47  H   -0.000006  -0.000382   0.000054  -0.000014  -0.000007  -0.000003
              25         26         27         28         29         30
     1  C    0.000000   0.000060  -0.000001   0.000007  -0.000044  -0.000002
     2  C    0.000002  -0.000289   0.000004  -0.000026   0.000192  -0.000023
     3  H    0.000000  -0.000006   0.000002   0.000000   0.000003  -0.000007
     4  H    0.000000   0.000002   0.000000   0.000000  -0.000002   0.000000
     5  H    0.000000  -0.000002   0.000000   0.000000   0.000001   0.000001
     6  C    0.000000  -0.000023   0.000000  -0.000003   0.000017   0.000001
     7  H    0.000000  -0.000001   0.000000   0.000000   0.000000   0.000000
     8  H    0.000000  -0.000002   0.000000  -0.000001   0.000003   0.000004
     9  H    0.000000  -0.000001   0.000000   0.000000   0.000001  -0.000002
    10  C    0.000005   0.000618   0.000004   0.000046  -0.000292  -0.000044
    11  H    0.000001   0.000098   0.000002   0.000011  -0.000065  -0.000016
    12  C   -0.000020  -0.000012  -0.000040  -0.000002  -0.000046   0.000192
    13  N   -0.000002  -0.000100  -0.000002  -0.000008   0.000037   0.000044
    14  H    0.000000   0.000006   0.000000   0.000000  -0.000002  -0.000001
    15  H    0.000002  -0.000019   0.000003   0.000001  -0.000001  -0.000026
    16  H    0.000000  -0.000013   0.000000  -0.000001   0.000003   0.000000
    17  O    0.000005   0.000179   0.000010   0.000014  -0.000046  -0.000098
    18  O    0.000000   0.000002   0.000000   0.000000   0.000001  -0.000002
    19  H    0.000000  -0.000006   0.000000   0.000000   0.000004  -0.000001
    20  C    0.000357  -0.015637   0.001530  -0.001954   0.000756   0.000918
    21  C   -0.000100   0.030962  -0.002460   0.003706  -0.003413  -0.001535
    22  C   -0.000130  -0.002697   0.000243  -0.000169   0.000144   0.000219
    23  H   -0.000173   0.000359  -0.000121   0.000069  -0.000060   0.000098
    24  H   -0.000139   0.000475  -0.000136   0.000112  -0.000062   0.000114
    25  H    0.000507  -0.000114   0.000219  -0.000023   0.000046  -0.000483
    26  C   -0.000114  -0.015390   0.000512  -0.001859   0.002433   0.000651
    27  H    0.000219   0.000512   0.000193   0.000056   0.000052  -0.000359
    28  H   -0.000023  -0.001859   0.000056  -0.000574   0.000456   0.000157
    29  H    0.000046   0.002433   0.000052   0.000456  -0.000878  -0.000197
    30  H   -0.000483   0.000651  -0.000359   0.000157  -0.000197   0.001142
    31  H    0.000092  -0.000778   0.000167  -0.000105   0.000107  -0.000069
    32  Cu  -0.000809   0.006690  -0.000739   0.000684  -0.002299   0.003636
    33  Cl   0.000782  -0.000536   0.000514  -0.000063   0.001121  -0.003927
    34  O   -0.000017  -0.000234  -0.000018  -0.000016   0.000010   0.000174
    35  O   -0.000021  -0.000797  -0.000046  -0.000112   0.000342   0.000408
    36  H    0.000018  -0.000746   0.000033  -0.000102   0.000331  -0.000183
    37  H    0.000011  -0.000417   0.000040  -0.000037   0.000227  -0.000173
    38  H    0.000012  -0.000112   0.000012  -0.000008   0.000015  -0.000031
    39  H    0.000003  -0.000095   0.000006  -0.000005   0.000018  -0.000013
    40  N   -0.000364  -0.004669   0.000009  -0.000088   0.000378   0.000599
    41  C    0.000793  -0.003623   0.001090  -0.000365   0.001416  -0.002106
    42  O   -0.000022   0.000158  -0.000085   0.000017  -0.000032   0.000066
    43  O    0.000012   0.001097  -0.000108   0.000078  -0.000131  -0.000186
    44  H   -0.001071   0.003218  -0.000797   0.000053  -0.000316   0.002106
    45  H    0.000313  -0.000497   0.000121  -0.000064   0.000120  -0.000313
    46  H    0.000114   0.000987   0.000024   0.000084  -0.000076  -0.000228
    47  H    0.000010  -0.000058   0.000049  -0.000001   0.000021  -0.000043
              31         32         33         34         35         36
     1  C    0.000002   0.001133   0.000343   0.000190   0.000821   0.000204
     2  C   -0.000013  -0.002065   0.000283  -0.001353  -0.003120  -0.000544
     3  H    0.000001   0.000492   0.000230  -0.000104  -0.000367   0.000027
     4  H    0.000000  -0.000040  -0.000015   0.000024   0.000066   0.000007
     5  H    0.000000  -0.000127  -0.000051   0.000006   0.000027  -0.000017
     6  C    0.000000  -0.000233   0.000001  -0.000097  -0.000457  -0.000032
     7  H    0.000000  -0.000014   0.000003  -0.000009  -0.000022  -0.000005
     8  H    0.000000  -0.000228  -0.000396   0.000043   0.000094  -0.000034
     9  H    0.000000   0.000102   0.000108  -0.000014  -0.000066   0.000015
    10  C    0.000066   0.008310   0.009454   0.002051   0.001752   0.001292
    11  H    0.000003  -0.000076   0.000859  -0.000020   0.000332   0.000269
    12  C   -0.000064  -0.011397  -0.016055   0.006810   0.009066  -0.001004
    13  N   -0.000007  -0.001728  -0.006810   0.002088   0.001269  -0.000327
    14  H    0.000000   0.000351   0.000010  -0.000041  -0.000020   0.000001
    15  H    0.000002  -0.000073   0.001807  -0.000376  -0.000415   0.000078
    16  H   -0.000001  -0.000187   0.000838  -0.000184  -0.000074   0.000014
    17  O    0.000045  -0.013760   0.008625  -0.008177  -0.009048   0.000523
    18  O    0.000001   0.001474   0.000126  -0.000203  -0.000246   0.000014
    19  H   -0.000001  -0.000207  -0.000063  -0.000065  -0.000041  -0.000018
    20  C   -0.001706   0.005196   0.002282  -0.000368  -0.000254  -0.000101
    21  C    0.002142  -0.009266  -0.001271   0.000425   0.000715   0.000830
    22  C   -0.000155   0.000299   0.000021   0.000003   0.000006  -0.000018
    23  H    0.000019   0.000080  -0.000167   0.000005   0.000008   0.000001
    24  H    0.000017   0.000041  -0.000124   0.000003   0.000006   0.000003
    25  H    0.000092  -0.000809   0.000782  -0.000017  -0.000021   0.000018
    26  C   -0.000778   0.006690  -0.000536  -0.000234  -0.000797  -0.000746
    27  H    0.000167  -0.000739   0.000514  -0.000018  -0.000046   0.000033
    28  H   -0.000105   0.000684  -0.000063  -0.000016  -0.000112  -0.000102
    29  H    0.000107  -0.002299   0.001121   0.000010   0.000342   0.000331
    30  H   -0.000069   0.003636  -0.003927   0.000174   0.000408  -0.000183
    31  H   -0.000129   0.000102   0.000446  -0.000088  -0.000078  -0.000011
    32  Cu   0.000102   0.952493  -0.081393  -0.015414  -0.013028   0.000318
    33  Cl   0.000446  -0.081393   0.194229  -0.022952  -0.023501   0.001995
    34  O   -0.000088  -0.015414  -0.022952   0.068741   0.002604  -0.000284
    35  O   -0.000078  -0.013028  -0.023501   0.002604   0.071538  -0.002319
    36  H   -0.000011   0.000318   0.001995  -0.000284  -0.002319  -0.000601
    37  H    0.000008   0.000117   0.002446  -0.000244  -0.004313   0.000543
    38  H   -0.000018   0.001098   0.001534  -0.001963  -0.000267  -0.000007
    39  H   -0.000022   0.001789   0.001124  -0.003302  -0.000205  -0.000018
    40  N   -0.000437   0.004326   0.002240  -0.000922  -0.000468  -0.000242
    41  C    0.000215  -0.009302   0.012817  -0.002143  -0.002771  -0.000029
    42  O    0.000007   0.000370  -0.000235   0.000009   0.000031  -0.000005
    43  O    0.000210   0.001749   0.003628  -0.001993  -0.002004  -0.000022
    44  H   -0.000436   0.018009  -0.025082   0.002998   0.002456  -0.000340
    45  H    0.000027  -0.001057   0.001510  -0.000141  -0.000094   0.000001
    46  H    0.000373  -0.003554   0.001847   0.000066  -0.000021   0.000057
    47  H    0.000019  -0.000157   0.000178  -0.000024  -0.000066   0.000001
              37         38         39         40         41         42
     1  C    0.000146   0.000031   0.000021   0.000014   0.000069  -0.000001
     2  C   -0.000267  -0.000020  -0.000071  -0.000103  -0.000334   0.000011
     3  H    0.000144   0.000000   0.000005   0.000001   0.000037  -0.000001
     4  H   -0.000004   0.000002   0.000002   0.000000   0.000001   0.000000
     5  H   -0.000026  -0.000001  -0.000002   0.000000  -0.000007   0.000000
     6  C   -0.000054   0.000005  -0.000003  -0.000004  -0.000015   0.000000
     7  H   -0.000001  -0.000002   0.000000   0.000000   0.000000   0.000000
     8  H   -0.000028  -0.000009  -0.000009   0.000001  -0.000013   0.000000
     9  H    0.000017   0.000002   0.000001   0.000000   0.000004   0.000000
    10  C    0.001139   0.000555   0.000564   0.000492   0.001881  -0.000033
    11  H    0.000255   0.000013   0.000024   0.000041   0.000131  -0.000002
    12  C   -0.001906  -0.000644  -0.000900  -0.000204  -0.002412   0.000046
    13  N   -0.000284  -0.000247  -0.000131  -0.000050  -0.000565   0.000004
    14  H    0.000014  -0.000025  -0.000019   0.000009   0.000035  -0.000001
    15  H    0.000089   0.000040   0.000058  -0.000032   0.000090  -0.000001
    16  H    0.000008   0.000042   0.000020  -0.000024  -0.000020   0.000001
    17  O    0.001354   0.000432   0.001129   0.000345   0.001298   0.000005
    18  O    0.000037   0.000020   0.000024   0.000003   0.000055   0.000000
    19  H   -0.000011  -0.000016  -0.000013  -0.000004  -0.000017  -0.000001
    20  C    0.000104  -0.000331  -0.000095  -0.003789  -0.006192   0.000624
    21  C    0.000276   0.000220   0.000174   0.010956   0.008664  -0.000493
    22  C   -0.000004  -0.000005   0.000002  -0.000762  -0.001610  -0.000019
    23  H   -0.000001  -0.000001   0.000001   0.000114  -0.000101   0.000004
    24  H   -0.000001   0.000001   0.000001   0.000116  -0.000115   0.000002
    25  H    0.000011   0.000012   0.000003  -0.000364   0.000793  -0.000022
    26  C   -0.000417  -0.000112  -0.000095  -0.004669  -0.003623   0.000158
    27  H    0.000040   0.000012   0.000006   0.000009   0.001090  -0.000085
    28  H   -0.000037  -0.000008  -0.000005  -0.000088  -0.000365   0.000017
    29  H    0.000227   0.000015   0.000018   0.000378   0.001416  -0.000032
    30  H   -0.000173  -0.000031  -0.000013   0.000599  -0.002106   0.000066
    31  H    0.000008  -0.000018  -0.000022  -0.000437   0.000215   0.000007
    32  Cu   0.000117   0.001098   0.001789   0.004326  -0.009302   0.000370
    33  Cl   0.002446   0.001534   0.001124   0.002240   0.012817  -0.000235
    34  O   -0.000244  -0.001963  -0.003302  -0.000922  -0.002143   0.000009
    35  O   -0.004313  -0.000267  -0.000205  -0.000468  -0.002771   0.000031
    36  H    0.000543  -0.000007  -0.000018  -0.000242  -0.000029  -0.000005
    37  H    0.002438   0.000010   0.000001  -0.000089   0.000545  -0.000029
    38  H    0.000010  -0.000579   0.000294  -0.000129   0.000232  -0.000006
    39  H    0.000001   0.000294   0.001499  -0.000146   0.000076   0.000000
    40  N   -0.000089  -0.000129  -0.000146  -0.010116  -0.005499   0.000093
    41  C    0.000545   0.000232   0.000076  -0.005499   0.004140   0.000003
    42  O   -0.000029  -0.000006   0.000000   0.000093   0.000003  -0.000231
    43  O    0.000184  -0.000016   0.000008   0.001519   0.004458  -0.000371
    44  H   -0.000546  -0.000588  -0.000519   0.007052  -0.006053   0.000235
    45  H    0.000010   0.000027   0.000016  -0.000226   0.000499  -0.000025
    46  H    0.000039   0.000252   0.000202   0.001635   0.002208  -0.000039
    47  H    0.000037   0.000001   0.000000  -0.000014   0.000496  -0.000050
              43         44         45         46         47
     1  C    0.000084   0.000036   0.000000  -0.000007   0.000006
     2  C   -0.000294  -0.000260   0.000002   0.000038  -0.000012
     3  H    0.000018  -0.000035   0.000001   0.000003   0.000001
     4  H    0.000002   0.000004   0.000000  -0.000001   0.000001
     5  H   -0.000005   0.000003   0.000000   0.000000  -0.000001
     6  C   -0.000017  -0.000055   0.000000   0.000004   0.000001
     7  H    0.000000   0.000000   0.000000   0.000000   0.000000
     8  H   -0.000013   0.000009  -0.000001   0.000001   0.000000
     9  H    0.000002  -0.000008   0.000000   0.000000   0.000000
    10  C    0.001416  -0.000423   0.000028  -0.000088   0.000081
    11  H    0.000096  -0.000050   0.000004  -0.000002   0.000002
    12  C   -0.001433   0.002238  -0.000066  -0.000147  -0.000118
    13  N   -0.000368   0.000263  -0.000004  -0.000018  -0.000014
    14  H    0.000006  -0.000007   0.000000   0.000001   0.000000
    15  H    0.000084  -0.000053   0.000007   0.000002   0.000001
    16  H   -0.000008  -0.000018   0.000000   0.000006   0.000001
    17  O    0.002468  -0.001078   0.000041  -0.000015   0.000012
    18  O    0.000048  -0.000029   0.000000   0.000002   0.000004
    19  H   -0.000025   0.000009  -0.000001   0.000002  -0.000006
    20  C    0.000667   0.001153   0.000359   0.001788  -0.000382
    21  C   -0.003451  -0.005502   0.000435  -0.003017   0.000054
    22  C    0.000091   0.000626  -0.000051   0.000028  -0.000014
    23  H   -0.000039   0.000323  -0.000051  -0.000108  -0.000007
    24  H   -0.000025   0.000157  -0.000038  -0.000048  -0.000003
    25  H    0.000012  -0.001071   0.000313   0.000114   0.000010
    26  C    0.001097   0.003218  -0.000497   0.000987  -0.000058
    27  H   -0.000108  -0.000797   0.000121   0.000024   0.000049
    28  H    0.000078   0.000053  -0.000064   0.000084  -0.000001
    29  H   -0.000131  -0.000316   0.000120  -0.000076   0.000021
    30  H   -0.000186   0.002106  -0.000313  -0.000228  -0.000043
    31  H    0.000210  -0.000436   0.000027   0.000373   0.000019
    32  Cu   0.001749   0.018009  -0.001057  -0.003554  -0.000157
    33  Cl   0.003628  -0.025082   0.001510   0.001847   0.000178
    34  O   -0.001993   0.002998  -0.000141   0.000066  -0.000024
    35  O   -0.002004   0.002456  -0.000094  -0.000021  -0.000066
    36  H   -0.000022  -0.000340   0.000001   0.000057   0.000001
    37  H    0.000184  -0.000546   0.000010   0.000039   0.000037
    38  H   -0.000016  -0.000588   0.000027   0.000252   0.000001
    39  H    0.000008  -0.000519   0.000016   0.000202   0.000000
    40  N    0.001519   0.007052  -0.000226   0.001635  -0.000014
    41  C    0.004458  -0.006053   0.000499   0.002208   0.000496
    42  O   -0.000371   0.000235  -0.000025  -0.000039  -0.000050
    43  O   -0.004987  -0.001582   0.000085  -0.000192   0.000022
    44  H   -0.001582   0.004733  -0.001844  -0.001267  -0.000100
    45  H    0.000085  -0.001844   0.000207   0.000433   0.000009
    46  H   -0.000192  -0.001267   0.000433  -0.001146   0.000018
    47  H    0.000022  -0.000100   0.000009   0.000018   0.000053
 Mulliken charges and spin densities:
               1          2
     1  C   -0.784236  -0.000096
     2  C    0.406724   0.000435
     3  H    0.182756  -0.000020
     4  H    0.185587   0.000001
     5  H    0.167600  -0.000005
     6  C   -0.551856   0.000329
     7  H    0.163843  -0.000014
     8  H    0.138274  -0.000042
     9  H    0.166085   0.000065
    10  C   -0.763653   0.002260
    11  H    0.241351   0.000171
    12  C    0.267018  -0.004162
    13  N    0.167378  -0.001862
    14  H    0.339958  -0.000209
    15  H    0.234600   0.000178
    16  H    0.312023  -0.000034
    17  O   -0.162239   0.036447
    18  O   -0.128075   0.001720
    19  H    0.359565  -0.000142
    20  C   -0.052584   0.001375
    21  C    0.105903  -0.000920
    22  C   -0.640245   0.000364
    23  H    0.165361   0.000011
    24  H    0.184024   0.000006
    25  H    0.162513  -0.000182
    26  C   -0.737499  -0.000223
    27  H    0.253042  -0.000012
    28  H    0.194912  -0.000033
    29  H    0.194912   0.000295
    30  H    0.161354   0.000463
    31  H    0.371235  -0.000049
    32  Cu   0.357579   0.841706
    33  Cl  -0.738838   0.068762
    34  O   -0.394719   0.025487
    35  O   -0.335144   0.027301
    36  H    0.296273  -0.000432
    37  H    0.325171   0.001802
    38  H    0.316656  -0.000177
    39  H    0.350741   0.001493
    40  N   -0.173853   0.001564
    41  C   -0.107677  -0.002038
    42  O   -0.135112   0.000004
    43  O   -0.318692   0.000762
    44  H    0.114399  -0.002376
    45  H    0.375384  -0.000215
    46  H    0.402039   0.000239
    47  H    0.360165   0.000007
 Sum of Mulliken charges =   2.00000   1.00000
 Mulliken charges and spin densities with hydrogens summed into heavy atoms:
               1          2
     1  C   -0.248295  -0.000120
     2  C    0.648075   0.000606
     6  C   -0.083655   0.000338
    10  C   -0.423695   0.002051
    12  C    0.267018  -0.004162
    13  N    0.714001  -0.001718
    17  O   -0.162239   0.036447
    18  O    0.231491   0.001579
    20  C    0.318650   0.001326
    21  C    0.358945  -0.000933
    22  C   -0.128346   0.000198
    26  C   -0.186321   0.000501
    32  Cu   0.357579   0.841706
    33  Cl  -0.738838   0.068762
    34  O    0.272678   0.026804
    35  O    0.286299   0.028671
    40  N    0.717969  -0.000789
    41  C   -0.107677  -0.002038
    42  O    0.225053   0.000011
    43  O   -0.318692   0.000762
 APT charges:
               1
     1  C    0.058263
     2  C    0.192486
     3  H   -0.021093
     4  H   -0.012175
     5  H   -0.010786
     6  C    0.055648
     7  H   -0.016189
     8  H   -0.026205
     9  H   -0.018199
    10  C    0.198588
    11  H   -0.033066
    12  C    1.621990
    13  N   -0.721129
    14  H   -0.006036
    15  H    0.247701
    16  H    0.229737
    17  O   -1.214939
    18  O   -0.965676
    19  H    0.433503
    20  C    0.214686
    21  C    0.181172
    22  C    0.035047
    23  H   -0.012027
    24  H    0.000430
    25  H   -0.021919
    26  C    0.014379
    27  H   -0.009350
    28  H    0.005360
    29  H   -0.018038
    30  H   -0.003932
    31  H    0.039158
    32  Cu   1.991290
    33  Cl  -0.948781
    34  O   -0.821512
    35  O   -0.814374
    36  H    0.412484
    37  H    0.403896
    38  H    0.410296
    39  H    0.405111
    40  N   -0.502158
    41  C    1.608448
    42  O   -0.959565
    43  O   -1.154012
    44  H    0.496983
    45  H    0.325527
    46  H    0.309273
    47  H    0.419704
 Sum of APT charges =   2.00000
 APT charges with hydrogens summed into heavy atoms:
               1
     1  C    0.014209
     2  C    0.159420
     6  C   -0.004945
    10  C    0.192552
    12  C    1.621990
    13  N   -0.243691
    17  O   -1.214939
    18  O   -0.532174
    20  C    0.253844
    21  C    0.171823
    22  C    0.001532
    26  C   -0.002231
    32  Cu   1.991290
    33  Cl  -0.948781
    34  O   -0.006105
    35  O    0.002007
    40  N    0.629625
    41  C    1.608448
    42  O   -0.539861
    43  O   -1.154012
 Electronic spatial extent (au):  <R**2>=           8854.1987
 Charge=              2.0000 electrons
 Dipole moment (field-independent basis, Debye):
    X=             -7.4017    Y=              4.3742    Z=             -5.9792  Tot=             10.4724
 Quadrupole moment (field-independent basis, Debye-Ang):
   XX=            -28.1674   YY=           -116.7781   ZZ=            -94.9489
   XY=              0.5192   XZ=             10.3386   YZ=              4.0529
 Traceless Quadrupole moment (field-independent basis, Debye-Ang):
   XX=             51.7974   YY=            -36.8133   ZZ=            -14.9841
   XY=              0.5192   XZ=             10.3386   YZ=              4.0529
 Octapole moment (field-independent basis, Debye-Ang**2):
  XXX=           -181.2357  YYY=             80.4099  ZZZ=            -78.3873  XYY=             27.0543
  XXY=            -31.4956  XXZ=            -52.1800  XZZ=            -24.8647  YZZ=             -4.7013
  YYZ=            -29.1063  XYZ=            -17.4261
 Hexadecapole moment (field-independent basis, Debye-Ang**3):
 XXXX=          -6843.9566 YYYY=          -1348.1105 ZZZZ=           -910.0704 XXXY=             31.2616
 XXXZ=            127.8210 YYYX=              9.1779 YYYZ=            -11.8699 ZZZX=             29.7634
 ZZZY=             25.4414 XXYY=          -1565.5261 XXZZ=          -1411.0403 YYZZ=           -392.4816
 XXYZ=             22.3655 YYXZ=            -27.9620 ZZXY=             23.8094
 N-N= 2.592436184944D+03 E-N=-1.239607299087D+04  KE= 3.053504919498D+03
  Exact polarizability: 248.481   7.408 230.689   0.810  -2.148 208.186
 Approx polarizability: 214.031   3.002 205.447  -2.726  -1.482 188.264
                          Isotropic Fermi Contact Couplings
        Atom                 a.u.       MegaHertz       Gauss      10(-4) cm-1
     1  C(13)              0.00005       0.05069       0.01809       0.01691
     2  C(13)             -0.00011      -0.12388      -0.04420      -0.04132
     3  H(1)               0.00000      -0.00342      -0.00122      -0.00114
     4  H(1)               0.00000      -0.01271      -0.00453      -0.00424
     5  H(1)               0.00000       0.00219       0.00078       0.00073
     6  C(13)              0.00002       0.02799       0.00999       0.00934
     7  H(1)               0.00000      -0.00114      -0.00041      -0.00038
     8  H(1)               0.00000      -0.00801      -0.00286      -0.00267
     9  H(1)               0.00001       0.02630       0.00938       0.00877
    10  C(13)             -0.00003      -0.03400      -0.01213      -0.01134
    11  H(1)               0.00000       0.00974       0.00348       0.00325
    12  C(13)             -0.00086      -0.96836      -0.34554      -0.32301
    13  N(14)             -0.00198      -0.64041      -0.22851      -0.21362
    14  H(1)              -0.00008      -0.37288      -0.13305      -0.12438
    15  H(1)              -0.00001      -0.06111      -0.02181      -0.02038
    16  H(1)              -0.00002      -0.10041      -0.03583      -0.03349
    17  O(17)              0.05190     -31.46322     -11.22686     -10.49500
    18  O(17)              0.00132      -0.80189      -0.28613      -0.26748
    19  H(1)              -0.00005      -0.20944      -0.07473      -0.06986
    20  C(13)              0.00001       0.00771       0.00275       0.00257
    21  C(13)              0.00000      -0.00391      -0.00140      -0.00131
    22  C(13)              0.00000      -0.00017      -0.00006      -0.00006
    23  H(1)               0.00000       0.00001       0.00000       0.00000
    24  H(1)               0.00000      -0.00066      -0.00024      -0.00022
    25  H(1)               0.00000       0.00047       0.00017       0.00016
    26  C(13)             -0.00002      -0.02088      -0.00745      -0.00697
    27  H(1)               0.00000       0.00213       0.00076       0.00071
    28  H(1)               0.00000      -0.00767      -0.00274      -0.00256
    29  H(1)               0.00000       0.00473       0.00169       0.00158
    30  H(1)               0.00000      -0.00541      -0.00193      -0.00181
    31  H(1)               0.00000      -0.01264      -0.00451      -0.00422
    32  Cu(63)            -0.26209    -310.87203    -110.92687    -103.69575
    33  Cl(35)             0.04061      17.80776       6.35425       5.94003
    34  O(17)              0.07457     -45.20336     -16.12968     -15.07822
    35  O(17)              0.07340     -44.49760     -15.87785     -14.84280
    36  H(1)              -0.00041      -1.83997      -0.65655      -0.61375
    37  H(1)               0.00025       1.12409       0.40110       0.37496
    38  H(1)              -0.00028      -1.24183      -0.44312      -0.41423
    39  H(1)               0.00039       1.72156       0.61429       0.57425
    40  N(14)             -0.00028      -0.08986      -0.03207      -0.02998
    41  C(13)             -0.00026      -0.29053      -0.10367      -0.09691
    42  O(17)             -0.00001       0.00662       0.00236       0.00221
    43  O(17)             -0.00326       1.97619       0.70515       0.65919
    44  H(1)               0.00001       0.06304       0.02249       0.02103
    45  H(1)               0.00001       0.02989       0.01067       0.00997
    46  H(1)               0.00000       0.01629       0.00581       0.00544
    47  H(1)               0.00000      -0.00275      -0.00098      -0.00092
 --------------------------------------------------------
       Center         ----  Spin Dipole Couplings  ----
                      3XX-RR        3YY-RR        3ZZ-RR
 --------------------------------------------------------
     1   Atom        0.001389     -0.000794     -0.000595
     2   Atom        0.003491     -0.002236     -0.001255
     3   Atom        0.000842     -0.000214     -0.000627
     4   Atom        0.001245     -0.000553     -0.000691
     5   Atom        0.000726     -0.000597     -0.000129
     6   Atom        0.001779     -0.001089     -0.000691
     7   Atom        0.001458     -0.000776     -0.000683
     8   Atom        0.001678     -0.000799     -0.000878
     9   Atom        0.000930     -0.000757     -0.000173
    10   Atom        0.008626     -0.003398     -0.005228
    11   Atom        0.002847     -0.003421      0.000574
    12   Atom        0.011693     -0.001324     -0.010369
    13   Atom        0.015746     -0.006095     -0.009651
    14   Atom        0.004321     -0.002175     -0.002146
    15   Atom        0.006049     -0.000951     -0.005097
    16   Atom        0.006902     -0.002657     -0.004245
    17   Atom       -0.049897      0.118529     -0.068632
    18   Atom        0.013368     -0.003068     -0.010300
    19   Atom       -0.000059      0.002111     -0.002051
    20   Atom        0.002596     -0.001110     -0.001486
    21   Atom        0.001546     -0.000776     -0.000770
    22   Atom        0.001002     -0.000514     -0.000489
    23   Atom        0.000812     -0.000395     -0.000417
    24   Atom        0.000667     -0.000373     -0.000294
    25   Atom        0.001109     -0.000552     -0.000556
    26   Atom        0.001505     -0.001136     -0.000369
    27   Atom        0.000952     -0.000424     -0.000528
    28   Atom        0.000739     -0.000706     -0.000033
    29   Atom        0.001371     -0.001406      0.000035
    30   Atom        0.001979     -0.001457     -0.000522
    31   Atom        0.001471     -0.000597     -0.000874
    32   Atom       -1.943552      0.202315      1.741237
    33   Atom        0.021181      0.172489     -0.193670
    34   Atom       -0.074424     -0.076229      0.150653
    35   Atom       -0.076980     -0.069851      0.146831
    36   Atom       -0.008352     -0.007319      0.015671
    37   Atom       -0.011012      0.003804      0.007209
    38   Atom       -0.006085     -0.004500      0.010585
    39   Atom       -0.010786     -0.001949      0.012736
    40   Atom        0.003893     -0.001961     -0.001933
    41   Atom        0.002763     -0.000066     -0.002698
    42   Atom        0.000831      0.000609     -0.001439
    43   Atom        0.005866      0.000777     -0.006642
    44   Atom        0.007469     -0.003364     -0.004105
    45   Atom        0.002339     -0.001162     -0.001177
    46   Atom        0.003257     -0.002079     -0.001179
    47   Atom       -0.000019      0.001359     -0.001340
 --------------------------------------------------------
                        XY            XZ            YZ
 --------------------------------------------------------
     1   Atom        0.001089      0.001260      0.000496
     2   Atom        0.000626      0.002546      0.000188
     3   Atom        0.001669      0.001273      0.000905
     4   Atom        0.000808      0.000575      0.000203
     5   Atom        0.000565      0.000997      0.000356
     6   Atom       -0.000516      0.001215     -0.000237
     7   Atom       -0.000254      0.000533     -0.000064
     8   Atom       -0.001222      0.001146     -0.000478
     9   Atom       -0.000264      0.001035     -0.000162
    10   Atom        0.000473      0.000680     -0.000534
    11   Atom        0.000568      0.004910      0.000401
    12   Atom        0.006439     -0.001933     -0.002483
    13   Atom       -0.009109     -0.000644      0.000156
    14   Atom        0.000290     -0.000902     -0.000056
    15   Atom       -0.007442      0.002902     -0.001738
    16   Atom       -0.006835     -0.005398      0.002759
    17   Atom        0.103927     -0.026109     -0.051450
    18   Atom        0.009250     -0.007301     -0.004823
    19   Atom        0.002685     -0.000756     -0.001410
    20   Atom       -0.001197     -0.000004     -0.000008
    21   Atom       -0.000530     -0.000632      0.000144
    22   Atom       -0.000092     -0.000271      0.000017
    23   Atom       -0.000138     -0.000061      0.000006
    24   Atom       -0.000058     -0.000309      0.000019
    25   Atom        0.000162     -0.000243     -0.000024
    26   Atom       -0.000275     -0.001550      0.000210
    27   Atom       -0.000622     -0.000494      0.000192
    28   Atom       -0.000110     -0.001020      0.000097
    29   Atom       -0.000881     -0.002304      0.000727
    30   Atom        0.000410     -0.002024     -0.000140
    31   Atom       -0.000845      0.000308     -0.000119
    32   Atom        3.201263     -0.320862      0.093766
    33   Atom        0.292164     -0.054330     -0.070602
    34   Atom        0.000112      0.002723      0.015253
    35   Atom        0.004900      0.020358      0.051826
    36   Atom        0.004009     -0.007243     -0.003544
    37   Atom       -0.002806     -0.001948      0.011367
    38   Atom        0.006445      0.007785      0.007802
    39   Atom       -0.001350      0.003304     -0.008325
    40   Atom        0.000078      0.000839      0.000022
    41   Atom       -0.003532      0.000005      0.000185
    42   Atom       -0.001898     -0.000224      0.000255
    43   Atom       -0.009887      0.000907     -0.001041
    44   Atom        0.001275      0.000764     -0.000126
    45   Atom        0.000347      0.000561      0.000013
    46   Atom       -0.000257      0.002288     -0.000189
    47   Atom       -0.002000     -0.000365      0.000486
 --------------------------------------------------------


 ---------------------------------------------------------------------------------
              Anisotropic Spin Dipole Couplings in Principal Axis System
 ---------------------------------------------------------------------------------

       Atom             a.u.   MegaHertz   Gauss  10(-4) cm-1        Axes

              Baa    -0.0013    -0.168    -0.060    -0.056 -0.4903  0.8063  0.3308
     1 C(13)  Bbb    -0.0012    -0.160    -0.057    -0.053 -0.2136 -0.4792  0.8513
              Bcc     0.0024     0.328     0.117     0.109  0.8450  0.3467  0.4072
 
              Baa    -0.0024    -0.324    -0.116    -0.108 -0.3795  0.5483  0.7452
     2 C(13)  Bbb    -0.0022    -0.301    -0.108    -0.101  0.1473  0.8310 -0.5364
              Bcc     0.0047     0.625     0.223     0.209  0.9134  0.0938  0.3961
 
              Baa    -0.0014    -0.769    -0.274    -0.257 -0.6448  0.7422  0.1830
     3 H(1)   Bbb    -0.0013    -0.715    -0.255    -0.238 -0.2113 -0.4031  0.8904
              Bcc     0.0028     1.484     0.529     0.495  0.7346  0.5355  0.4167
 
              Baa    -0.0009    -0.466    -0.166    -0.155 -0.4239  0.7555  0.4995
     4 H(1)   Bbb    -0.0008    -0.446    -0.159    -0.149 -0.0135 -0.5567  0.8306
              Bcc     0.0017     0.912     0.325     0.304  0.9056  0.3454  0.2462
 
              Baa    -0.0008    -0.431    -0.154    -0.144 -0.4817  0.8340  0.2691
     5 H(1)   Bbb    -0.0008    -0.416    -0.148    -0.139 -0.3591 -0.4680  0.8075
              Bcc     0.0016     0.847     0.302     0.283  0.7994  0.2923  0.5249
 
              Baa    -0.0012    -0.162    -0.058    -0.054 -0.1878  0.6490  0.7372
     6 C(13)  Bbb    -0.0012    -0.156    -0.056    -0.052  0.3627  0.7434 -0.5620
              Bcc     0.0024     0.318     0.113     0.106  0.9128 -0.1619  0.3750
 
              Baa    -0.0008    -0.433    -0.154    -0.144 -0.1301  0.5579  0.8197
     7 H(1)   Bbb    -0.0008    -0.428    -0.153    -0.143  0.2162  0.8228 -0.5256
              Bcc     0.0016     0.860     0.307     0.287  0.9676 -0.1089  0.2277
 
              Baa    -0.0013    -0.705    -0.252    -0.235 -0.1660  0.4265  0.8891
     8 H(1)   Bbb    -0.0013    -0.692    -0.247    -0.231  0.4612  0.8305 -0.3123
              Bcc     0.0026     1.398     0.499     0.466  0.8716 -0.3582  0.3345
 
              Baa    -0.0008    -0.427    -0.152    -0.142 -0.1779  0.8407  0.5114
     9 H(1)   Bbb    -0.0008    -0.423    -0.151    -0.141 -0.4960 -0.5255  0.6913
              Bcc     0.0016     0.849     0.303     0.283  0.8499 -0.1307  0.5105
 
              Baa    -0.0054    -0.727    -0.259    -0.242 -0.0556  0.2678  0.9619
    10 C(13)  Bbb    -0.0033    -0.437    -0.156    -0.146 -0.0229  0.9628 -0.2693
              Bcc     0.0087     1.164     0.415     0.388  0.9982  0.0370  0.0474
 
              Baa    -0.0035    -1.856    -0.662    -0.619 -0.2097  0.9648  0.1585
    11 H(1)   Bbb    -0.0033    -1.771    -0.632    -0.591 -0.5881 -0.2539  0.7679
              Bcc     0.0068     3.627     1.294     1.210  0.7811  0.0678  0.6207
 
              Baa    -0.0110    -1.477    -0.527    -0.493  0.0149  0.2390  0.9709
    12 C(13)  Bbb    -0.0036    -0.487    -0.174    -0.162 -0.4013  0.8908 -0.2132
              Bcc     0.0146     1.965     0.701     0.655  0.9158  0.3864 -0.1092
 
              Baa    -0.0097    -0.373    -0.133    -0.125  0.1036  0.2207  0.9698
    13 N(14)  Bbb    -0.0094    -0.362    -0.129    -0.121  0.3252  0.9140 -0.2428
              Bcc     0.0191     0.735     0.262     0.245  0.9400 -0.3405 -0.0229
 
              Baa    -0.0023    -1.213    -0.433    -0.404  0.1246  0.1935  0.9732
    14 H(1)   Bbb    -0.0022    -1.166    -0.416    -0.389 -0.0694  0.9801 -0.1860
              Bcc     0.0045     2.378     0.849     0.793  0.9898  0.0444 -0.1355
 
              Baa    -0.0058    -3.113    -1.111    -1.038 -0.4037 -0.3088  0.8612
    15 H(1)   Bbb    -0.0056    -3.003    -1.072    -1.002  0.3897  0.7936  0.4673
              Bcc     0.0115     6.116     2.182     2.040  0.8278 -0.5242  0.2001
 
              Baa    -0.0064    -3.431    -1.224    -1.145  0.3883  0.0300  0.9210
    16 H(1)   Bbb    -0.0062    -3.313    -1.182    -1.105  0.3897  0.9004 -0.1936
              Bcc     0.0126     6.744     2.406     2.249  0.8351 -0.4341 -0.3379
 
              Baa    -0.0996     7.204     2.571     2.403  0.9070 -0.4141  0.0768
    17 O(17)  Bbb    -0.0818     5.921     2.113     1.975  0.0255  0.2362  0.9714
              Bcc     0.1814   -13.125    -4.683    -4.378  0.4204  0.8791 -0.2248
 
              Baa    -0.0131     0.946     0.338     0.316  0.1490  0.3141  0.9376
    18 O(17)  Bbb    -0.0069     0.500     0.179     0.167 -0.4678  0.8577 -0.2131
              Bcc     0.0200    -1.447    -0.516    -0.483  0.8712  0.4069 -0.2747
 
              Baa    -0.0025    -1.328    -0.474    -0.443 -0.0729  0.3309  0.9408
    19 H(1)   Bbb    -0.0018    -0.977    -0.349    -0.326  0.8403 -0.4878  0.2366
              Bcc     0.0043     2.304     0.822     0.769  0.5372  0.8078 -0.2425
 
              Baa    -0.0015    -0.200    -0.071    -0.067  0.0877  0.2960  0.9511
    20 C(13)  Bbb    -0.0015    -0.196    -0.070    -0.065  0.2690  0.9123 -0.3087
              Bcc     0.0029     0.396     0.141     0.132  0.9592 -0.2829 -0.0004
 
              Baa    -0.0009    -0.125    -0.045    -0.042  0.2023 -0.1981  0.9591
    21 C(13)  Bbb    -0.0009    -0.119    -0.043    -0.040  0.2463  0.9581  0.1460
              Bcc     0.0018     0.245     0.087     0.082  0.9479 -0.2067 -0.2426
 
              Baa    -0.0005    -0.072    -0.026    -0.024  0.1693 -0.0680  0.9832
    22 C(13)  Bbb    -0.0005    -0.070    -0.025    -0.023  0.0703  0.9959  0.0568
              Bcc     0.0011     0.142     0.051     0.047  0.9831 -0.0595 -0.1734
 
              Baa    -0.0004    -0.224    -0.080    -0.075  0.0623  0.1214  0.9906
    23 H(1)   Bbb    -0.0004    -0.219    -0.078    -0.073  0.1053  0.9862 -0.1274
              Bcc     0.0008     0.443     0.158     0.148  0.9925 -0.1122 -0.0487
 
              Baa    -0.0004    -0.206    -0.073    -0.069  0.2661 -0.1978  0.9434
    24 H(1)   Bbb    -0.0004    -0.200    -0.072    -0.067  0.1062  0.9788  0.1753
              Bcc     0.0008     0.406     0.145     0.135  0.9581 -0.0535 -0.2815
 
              Baa    -0.0006    -0.315    -0.113    -0.105  0.1405  0.0132  0.9900
    25 H(1)   Bbb    -0.0006    -0.303    -0.108    -0.101 -0.0962  0.9954  0.0004
              Bcc     0.0012     0.618     0.221     0.206  0.9854  0.0953 -0.1411
 
              Baa    -0.0013    -0.170    -0.061    -0.057  0.4056 -0.4370  0.8028
    26 C(13)  Bbb    -0.0011    -0.154    -0.055    -0.051  0.2914  0.8943  0.3396
              Bcc     0.0024     0.324     0.115     0.108  0.8664 -0.0962 -0.4901
 
              Baa    -0.0007    -0.362    -0.129    -0.121  0.2051 -0.2197  0.9538
    27 H(1)   Bbb    -0.0007    -0.354    -0.126    -0.118  0.3900  0.9121  0.1262
              Bcc     0.0013     0.716     0.255     0.239  0.8977 -0.3461 -0.2727
 
              Baa    -0.0007    -0.399    -0.142    -0.133  0.4692 -0.4878  0.7362
    28 H(1)   Bbb    -0.0007    -0.376    -0.134    -0.126  0.3264  0.8704  0.3687
              Bcc     0.0015     0.775     0.277     0.259  0.8206 -0.0673 -0.5676
 
              Baa    -0.0017    -0.928    -0.331    -0.309  0.3439 -0.6233  0.7023
    29 H(1)   Bbb    -0.0016    -0.873    -0.311    -0.291  0.5284  0.7467  0.4040
              Bcc     0.0034     1.800     0.642     0.600  0.7762 -0.2322 -0.5861
 
              Baa    -0.0017    -0.898    -0.320    -0.299  0.4797 -0.3809  0.7905
    30 H(1)   Bbb    -0.0015    -0.781    -0.279    -0.261  0.1114  0.9200  0.3757
              Bcc     0.0031     1.679     0.599     0.560  0.8703  0.0922 -0.4837
 
              Baa    -0.0009    -0.490    -0.175    -0.163  0.0220  0.3964  0.9178
    31 H(1)   Bbb    -0.0009    -0.477    -0.170    -0.159  0.3547  0.8552 -0.3779
              Bcc     0.0018     0.967     0.345     0.323  0.9347 -0.3339  0.1218
 
              Baa    -4.2635  -603.627  -215.389  -201.348  0.8111 -0.5825  0.0524
    32 Cu(63) Bbb     1.7416   246.581    87.986    82.251  0.0418  0.1472  0.9882
              Bcc     2.5218   357.045   127.403   119.097  0.5834  0.7994 -0.1438
 
              Baa    -0.2068   -10.824    -3.862    -3.611 -0.0175  0.1960  0.9805
    33 Cl(35) Bbb    -0.2049   -10.726    -3.827    -3.578  0.7956 -0.5911  0.1324
              Bcc     0.4117    21.550     7.689     7.188  0.6055  0.7824 -0.1456
 
              Baa    -0.0773     5.590     1.995     1.865  0.0251  0.9974 -0.0671
    34 O(17)  Bbb    -0.0745     5.388     1.922     1.797  0.9996 -0.0259 -0.0103
              Bcc     0.1517   -10.977    -3.917    -3.662  0.0120  0.0668  0.9977
 
              Baa    -0.0816     5.907     2.108     1.970 -0.0963  0.9725 -0.2120
    35 O(17)  Bbb    -0.0788     5.702     2.035     1.902  0.9915  0.0749 -0.1067
              Bcc     0.1604   -11.609    -4.142    -3.872  0.0878  0.2205  0.9714
 
              Baa    -0.0123    -6.575    -2.346    -2.193  0.8192 -0.5558  0.1416
    36 H(1)   Bbb    -0.0062    -3.282    -1.171    -1.095  0.5001  0.8130  0.2980
              Bcc     0.0185     9.858     3.517     3.288 -0.2808 -0.1733  0.9440
 
              Baa    -0.0115    -6.151    -2.195    -2.052  0.9819  0.1891 -0.0126
    37 H(1)   Bbb    -0.0059    -3.125    -1.115    -1.042 -0.1500  0.7347 -0.6615
              Bcc     0.0174     9.276     3.310     3.094 -0.1158  0.6515  0.7498
 
              Baa    -0.0118    -6.306    -2.250    -2.104  0.7756 -0.6292 -0.0504
    38 H(1)   Bbb    -0.0060    -3.225    -1.151    -1.076  0.5048  0.6662 -0.5489
              Bcc     0.0179     9.531     3.401     3.179  0.3790  0.4003  0.8344
 
              Baa    -0.0112    -6.001    -2.141    -2.002  0.9916  0.0314 -0.1257
    39 H(1)   Bbb    -0.0057    -3.043    -1.086    -1.015  0.0228  0.9127  0.4080
              Bcc     0.0170     9.045     3.227     3.017  0.1275 -0.4074  0.9043
 
              Baa    -0.0021    -0.079    -0.028    -0.026 -0.1372 -0.1176  0.9835
    40 N(14)  Bbb    -0.0020    -0.076    -0.027    -0.025 -0.0297  0.9930  0.1146
              Bcc     0.0040     0.155     0.055     0.052  0.9901  0.0135  0.1397
 
              Baa    -0.0028    -0.372    -0.133    -0.124 -0.2366 -0.3697  0.8985
    41 C(13)  Bbb    -0.0024    -0.319    -0.114    -0.107  0.5084  0.7410  0.4387
              Bcc     0.0052     0.692     0.247     0.231  0.8280 -0.5606 -0.0126
 
              Baa    -0.0015     0.106     0.038     0.035 -0.0143 -0.1344  0.9908
    42 O(17)  Bbb    -0.0012     0.085     0.030     0.028  0.6891  0.7167  0.1071
              Bcc     0.0026    -0.192    -0.068    -0.064  0.7245 -0.6843 -0.0824
 
              Baa    -0.0071     0.513     0.183     0.171  0.4591  0.6565  0.5985
    43 O(17)  Bbb    -0.0065     0.473     0.169     0.158 -0.4101 -0.4410  0.7983
              Bcc     0.0136    -0.986    -0.352    -0.329  0.7880 -0.6120  0.0667
 
              Baa    -0.0042    -2.249    -0.803    -0.750 -0.0930  0.2800  0.9555
    44 H(1)   Bbb    -0.0034    -1.840    -0.656    -0.614 -0.0911  0.9532 -0.2882
              Bcc     0.0077     4.089     1.459     1.364  0.9915  0.1139  0.0631
 
              Baa    -0.0013    -0.685    -0.244    -0.228 -0.1779  0.4155  0.8920
    45 H(1)   Bbb    -0.0012    -0.628    -0.224    -0.209 -0.0214  0.9047 -0.4256
              Bcc     0.0025     1.312     0.468     0.438  0.9838  0.0947  0.1520
 
              Baa    -0.0022    -1.173    -0.419    -0.391 -0.2936  0.5738  0.7646
    46 H(1)   Bbb    -0.0020    -1.089    -0.389    -0.363  0.2612  0.8176 -0.5132
              Bcc     0.0042     2.263     0.807     0.755  0.9195 -0.0490  0.3899
 
              Baa    -0.0015    -0.776    -0.277    -0.259  0.7438  0.4423  0.5011
    47 H(1)   Bbb    -0.0014    -0.757    -0.270    -0.253 -0.3405 -0.3944  0.8535
              Bcc     0.0029     1.533     0.547     0.511 -0.5751  0.8055  0.1428
 

 ---------------------------------------------------------------------------------

 No NMR shielding tensors so no spin-rotation constants.
 Leave Link  601 at Sat Apr  3 01:22:21 2021, MaxMem=  4294967296 cpu:        26.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l716.exe)
 Rotating derivatives to standard orientation.
 Dipole        =-2.91206927D+00 1.72095775D+00-2.35240541D+00
 Polarizability= 2.48481444D+02 7.40762914D+00 2.30688812D+02
                 8.09967555D-01-2.14849955D+00 2.08185591D+02
 Full mass-weighted force constant matrix:
 Low frequencies ---  -22.3406  -10.9301   -7.2644    0.0025    0.0034    0.0044
 Low frequencies ---   24.2582   26.9884   29.9850
 Diagonal vibrational polarizability:
      305.8216034     210.4975919     403.7606223
 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering
 activities (A**4/AMU), depolarization ratios for plane and unpolarized
 incident light, reduced masses (AMU), force constants (mDyne/A),
 and normal coordinates:
                      1                      2                      3
                      A                      A                      A
 Frequencies --     18.5527                25.3203                29.0355
 Red. masses --      5.5469                 4.5440                 4.9928
 Frc consts  --      0.0011                 0.0017                 0.0025
 IR Inten    --      1.7844                 0.4433                 0.8591
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.08   0.06   0.06    -0.13  -0.04   0.14    -0.09   0.15  -0.02
     2   6     0.00   0.04   0.00    -0.11  -0.03   0.08    -0.05   0.11   0.05
     3   1    -0.13   0.02   0.09    -0.13  -0.04   0.09    -0.11   0.13  -0.10
     4   1    -0.10   0.13   0.06    -0.09  -0.03   0.20    -0.07   0.13  -0.01
     5   1    -0.07   0.04   0.05    -0.21  -0.05   0.16    -0.12   0.23   0.00
     6   6     0.06   0.08  -0.05    -0.13  -0.04   0.14    -0.03   0.15   0.16
     7   1     0.05   0.16  -0.05    -0.08  -0.03   0.21    -0.02   0.13   0.18
     8   1     0.12   0.07  -0.09    -0.11  -0.04   0.10    -0.01   0.13   0.22
     9   1     0.07   0.05  -0.05    -0.20  -0.05   0.16    -0.06   0.24   0.17
    10   6    -0.01   0.07   0.00     0.00  -0.02   0.05     0.00   0.00   0.04
    11   1     0.01  -0.04   0.00    -0.15  -0.04   0.02    -0.06   0.14   0.04
    12   6    -0.07   0.05   0.06     0.04  -0.01   0.00     0.00  -0.03  -0.06
    13   7     0.05   0.03  -0.04     0.00  -0.01  -0.03     0.02  -0.02   0.09
    14   1    -0.01   0.14   0.00     0.04  -0.02   0.11     0.02  -0.03   0.08
    15   1     0.08   0.02  -0.07    -0.03  -0.03  -0.04    -0.01   0.03   0.16
    16   1     0.07   0.08  -0.06     0.04   0.02  -0.03     0.07  -0.10   0.13
    17   8    -0.07   0.00   0.07     0.04  -0.01  -0.08     0.00  -0.04  -0.08
    18   8    -0.12   0.10   0.09     0.07  -0.02   0.05    -0.01  -0.06  -0.12
    19   1    -0.16   0.08   0.12     0.09  -0.01   0.02    -0.01  -0.08  -0.19
    20   6     0.02   0.03   0.00    -0.01  -0.04   0.06     0.04   0.06   0.05
    21   6     0.04   0.12   0.02     0.05   0.00   0.10     0.01   0.01   0.03
    22   6     0.03   0.10   0.09     0.05  -0.03   0.18     0.00   0.05  -0.03
    23   1     0.03   0.04   0.06     0.02  -0.07   0.19     0.02   0.11  -0.02
    24   1     0.04   0.17   0.09     0.09  -0.01   0.20    -0.02   0.02  -0.04
    25   1     0.03   0.08   0.16     0.06  -0.04   0.21    -0.02   0.06  -0.09
    26   6     0.05   0.19   0.05     0.10   0.05   0.09    -0.02  -0.06   0.01
    27   1     0.04   0.14  -0.04     0.04   0.00   0.08     0.03   0.00   0.07
    28   1     0.06   0.23   0.06     0.13   0.05   0.11    -0.04  -0.11  -0.01
    29   1     0.04   0.22   0.01     0.09   0.08   0.05    -0.02  -0.08   0.07
    30   1     0.06   0.18   0.10     0.12   0.05   0.11    -0.02  -0.04  -0.04
    31   1     0.02   0.01  -0.02    -0.06  -0.07   0.08     0.07   0.12   0.07
    32  29     0.00  -0.08   0.00     0.01   0.02  -0.08     0.00  -0.05  -0.05
    33  17    -0.01  -0.10  -0.09     0.05   0.00  -0.04    -0.05  -0.03  -0.08
    34   8     0.01  -0.01   0.00    -0.02   0.01  -0.08     0.04  -0.06  -0.03
    35   8     0.00  -0.24   0.02    -0.04   0.10  -0.10    -0.02  -0.06  -0.05
    36   1    -0.07  -0.25  -0.05    -0.09   0.15  -0.09    -0.02  -0.07  -0.06
    37   1     0.08  -0.25   0.11     0.00   0.12  -0.14    -0.05  -0.07  -0.06
    38   1    -0.01   0.01  -0.01    -0.06   0.05  -0.07     0.00  -0.02  -0.04
    39   1    -0.01   0.02   0.05     0.04   0.01  -0.09     0.13  -0.06  -0.06
    40   7    -0.01  -0.01   0.06    -0.01  -0.05   0.09     0.01   0.09  -0.01
    41   6     0.04   0.01  -0.05    -0.02   0.00  -0.03     0.06   0.02   0.11
    42   8     0.06   0.06  -0.16    -0.02   0.00  -0.05     0.10  -0.01   0.22
    43   8     0.03  -0.05   0.01    -0.03   0.01  -0.09     0.05   0.01   0.05
    44   1     0.00   0.01   0.06     0.03  -0.01   0.06    -0.03   0.02  -0.02
    45   1    -0.01  -0.01   0.12     0.01  -0.08   0.16    -0.02   0.13  -0.09
    46   1    -0.04  -0.07   0.04    -0.07  -0.07   0.07     0.05   0.14   0.01
    47   1     0.08   0.04  -0.18    -0.03   0.02  -0.12     0.12  -0.04   0.24
                      4                      5                      6
                      A                      A                      A
 Frequencies --     43.1530                49.8086                54.7094
 Red. masses --      4.0488                 4.6496                 3.9538
 Frc consts  --      0.0044                 0.0068                 0.0070
 IR Inten    --      2.9905                 0.7585                 3.7765
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.17   0.03  -0.12    -0.10   0.00   0.03     0.19  -0.02  -0.08
     2   6     0.05   0.05   0.02    -0.04  -0.02   0.00    -0.02   0.05   0.00
     3   1     0.24   0.08  -0.16    -0.14  -0.03   0.05     0.31   0.09  -0.11
     4   1     0.17  -0.10  -0.17    -0.11   0.06   0.04     0.21  -0.19  -0.12
     5   1     0.21   0.09  -0.12    -0.10  -0.01   0.03     0.21  -0.02  -0.09
     6   6    -0.03  -0.01   0.09     0.01   0.02  -0.04    -0.18  -0.07   0.07
     7   1    -0.04  -0.14   0.04     0.01   0.08  -0.03    -0.19  -0.27   0.02
     8   1    -0.12   0.00   0.22     0.05   0.01  -0.08    -0.34  -0.04   0.19
     9   1     0.01   0.08   0.08     0.00  -0.01  -0.04    -0.14   0.00   0.06
    10   6     0.00  -0.04   0.04    -0.05  -0.01   0.00    -0.04   0.05   0.01
    11   1     0.06   0.17   0.06    -0.03  -0.07   0.00    -0.04   0.21   0.02
    12   6     0.02  -0.04   0.00    -0.05   0.00   0.01    -0.04   0.06   0.02
    13   7    -0.03  -0.03   0.12    -0.06   0.00   0.01    -0.04   0.06   0.00
    14   1    -0.02  -0.09   0.02    -0.06  -0.01  -0.01    -0.04   0.06   0.00
    15   1    -0.08   0.04   0.21    -0.05   0.00   0.00    -0.04   0.05   0.00
    16   1     0.00  -0.13   0.17    -0.07   0.00   0.00    -0.04   0.07   0.00
    17   8     0.02   0.00   0.07    -0.04   0.01   0.03    -0.04   0.04   0.01
    18   8     0.03  -0.08  -0.09    -0.04  -0.01   0.00    -0.05   0.07   0.05
    19   1     0.04  -0.08  -0.11    -0.03   0.00   0.01    -0.06   0.07   0.05
    20   6    -0.04  -0.01   0.00     0.07   0.02  -0.03     0.05  -0.04   0.00
    21   6     0.02  -0.03   0.03     0.15  -0.06   0.00     0.04   0.02   0.00
    22   6     0.05  -0.11   0.08     0.18  -0.12   0.05    -0.01   0.10   0.01
    23   1     0.00  -0.15   0.09     0.11  -0.12   0.10     0.02   0.13   0.00
    24   1     0.08  -0.13   0.09     0.23  -0.19   0.08    -0.01   0.14   0.01
    25   1     0.11  -0.10   0.08     0.22  -0.10  -0.01    -0.07   0.09   0.02
    26   6     0.09   0.03   0.01     0.24  -0.05  -0.06     0.00  -0.03   0.01
    27   1    -0.03  -0.04   0.02     0.12  -0.09   0.05     0.10   0.04   0.00
    28   1     0.11  -0.01   0.02     0.29  -0.13  -0.04    -0.01   0.02   0.01
    29   1     0.04   0.10  -0.01     0.21   0.00  -0.08     0.04  -0.09   0.00
    30   1     0.15   0.06   0.00     0.30  -0.02  -0.12    -0.07  -0.06   0.02
    31   1    -0.08  -0.03   0.02     0.02   0.06   0.04     0.08  -0.02   0.00
    32  29    -0.01   0.02   0.02    -0.06   0.02   0.03    -0.04   0.04  -0.01
    33  17    -0.01   0.00  -0.11    -0.09   0.04   0.06     0.03  -0.03   0.00
    34   8     0.02   0.13   0.02    -0.01  -0.04   0.03     0.00  -0.02  -0.02
    35   8    -0.06  -0.10   0.05    -0.01  -0.02   0.03    -0.04   0.01   0.01
    36   1    -0.14  -0.09  -0.01    -0.07   0.03   0.03    -0.03   0.00   0.00
    37   1     0.04  -0.10   0.13     0.16   0.00   0.09    -0.01   0.00   0.04
    38   1     0.00   0.16  -0.03     0.03  -0.09   0.05     0.02  -0.04   0.00
    39   1     0.04   0.16   0.06    -0.10  -0.05   0.03    -0.05  -0.03  -0.02
    40   7    -0.02   0.01  -0.02     0.03   0.06  -0.13     0.00  -0.06   0.02
    41   6    -0.06   0.03  -0.03     0.07   0.02  -0.06     0.09  -0.09  -0.02
    42   8    -0.09   0.04  -0.09     0.09  -0.01   0.02     0.16  -0.09   0.03
    43   8    -0.05   0.04   0.00     0.06   0.03  -0.14     0.06  -0.12  -0.09
    44   1     0.01   0.03  -0.04     0.02   0.01  -0.17    -0.01  -0.08   0.02
    45   1     0.00  -0.02   0.01     0.01   0.09  -0.18    -0.03  -0.03   0.04
    46   1    -0.05   0.02  -0.02     0.03   0.13  -0.12    -0.01  -0.09   0.01
    47   1    -0.11   0.06  -0.09     0.10  -0.01   0.00     0.18  -0.12   0.00
                      7                      8                      9
                      A                      A                      A
 Frequencies --     60.2029                63.0012                74.3392
 Red. masses --      5.8256                 4.1290                 3.7955
 Frc consts  --      0.0124                 0.0097                 0.0124
 IR Inten    --      2.7539                 7.3507                 2.2238
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.18   0.02   0.01    -0.12   0.03   0.04    -0.02   0.01   0.01
     2   6     0.15   0.03   0.04     0.03  -0.03   0.01    -0.05   0.03   0.01
     3   1     0.18   0.02   0.08    -0.22  -0.05   0.07     0.02   0.04  -0.06
     4   1     0.13   0.03  -0.05    -0.15   0.15   0.05     0.03  -0.04   0.06
     5   1     0.26  -0.01  -0.02    -0.11   0.04   0.04    -0.08   0.02   0.04
     6   6     0.17   0.03  -0.05     0.15   0.07  -0.06    -0.11  -0.01   0.10
     7   1     0.13   0.04  -0.11     0.15   0.22  -0.03    -0.08  -0.08   0.13
     8   1     0.16   0.03  -0.04     0.27   0.04  -0.15    -0.15   0.00   0.14
     9   1     0.24   0.01  -0.07     0.14   0.01  -0.05    -0.16   0.04   0.11
    10   6     0.04   0.03   0.07     0.00  -0.05   0.02     0.04   0.03  -0.02
    11   1     0.19   0.02   0.10     0.05  -0.14   0.02    -0.09   0.07  -0.05
    12   6     0.02   0.02   0.07     0.03  -0.04   0.00     0.04   0.03  -0.03
    13   7     0.05   0.01   0.12    -0.04  -0.03   0.07     0.07   0.02  -0.10
    14   1     0.01   0.03   0.02    -0.02  -0.10   0.00     0.08   0.06   0.03
    15   1     0.01   0.07   0.19    -0.09   0.01   0.13     0.12  -0.03  -0.17
    16   1     0.10  -0.07   0.16    -0.04  -0.10   0.11     0.06   0.11  -0.14
    17   8     0.02  -0.03  -0.04     0.04   0.02   0.05     0.04   0.02  -0.01
    18   8     0.01   0.07   0.18     0.07  -0.09  -0.08     0.03   0.03  -0.05
    19   1     0.00   0.05   0.16     0.10  -0.07  -0.08     0.02   0.02  -0.05
    20   6    -0.09   0.01   0.02    -0.01  -0.05   0.00    -0.05   0.00   0.00
    21   6    -0.03   0.00   0.04     0.00   0.01   0.02     0.02  -0.03   0.03
    22   6    -0.06   0.03   0.10    -0.08   0.14   0.05    -0.06   0.09   0.07
    23   1    -0.09   0.07   0.15    -0.06   0.20   0.07    -0.09   0.21   0.16
    24   1     0.00   0.01   0.13    -0.05   0.18   0.06     0.02   0.05   0.12
    25   1    -0.09   0.04   0.05    -0.18   0.12   0.03    -0.16   0.10  -0.05
    26   6     0.00  -0.03   0.00    -0.04  -0.07   0.00     0.03  -0.16  -0.06
    27   1     0.00   0.00   0.07     0.10   0.04   0.03     0.11  -0.02   0.11
    28   1     0.05  -0.01   0.03    -0.01   0.02   0.02     0.10  -0.11  -0.02
    29   1     0.04  -0.06  -0.05     0.05  -0.18  -0.05     0.13  -0.28  -0.12
    30   1    -0.05  -0.04  -0.02    -0.17  -0.12   0.01    -0.12  -0.20  -0.11
    31   1    -0.12   0.02   0.05     0.00  -0.04   0.00    -0.08   0.02   0.04
    32  29     0.02  -0.04  -0.05    -0.02   0.07   0.02     0.05  -0.02   0.02
    33  17    -0.12   0.06  -0.02     0.02   0.02  -0.05    -0.07   0.06   0.03
    34   8     0.06  -0.14  -0.01     0.00   0.12   0.00    -0.03   0.02   0.05
    35   8    -0.01   0.04  -0.09    -0.02  -0.01   0.05     0.18  -0.11   0.02
    36   1    -0.02   0.08  -0.06    -0.01  -0.03   0.03     0.25  -0.17   0.03
    37   1     0.02   0.06  -0.13     0.05  -0.02   0.13     0.15  -0.13   0.10
    38   1    -0.07  -0.05   0.03    -0.01   0.14   0.00    -0.07   0.05   0.07
    39   1     0.22  -0.15  -0.07    -0.04   0.15   0.05    -0.04   0.04   0.08
    40   7    -0.12   0.02  -0.02    -0.07  -0.08   0.02    -0.08   0.01  -0.05
    41   6    -0.07   0.00  -0.05     0.03  -0.09  -0.04    -0.04  -0.01  -0.03
    42   8    -0.02  -0.04   0.08     0.09  -0.09  -0.02    -0.03   0.02  -0.09
    43   8    -0.10   0.01  -0.21     0.00  -0.12  -0.11    -0.04  -0.04   0.01
    44   1    -0.12   0.00  -0.04    -0.05  -0.08   0.00    -0.06   0.00  -0.08
    45   1    -0.13   0.03  -0.04    -0.08  -0.06   0.07    -0.09   0.02  -0.03
    46   1    -0.11   0.04  -0.01    -0.10  -0.11   0.01    -0.12   0.03  -0.05
    47   1    -0.01  -0.04   0.01     0.11  -0.11  -0.06    -0.02   0.00  -0.10
                     10                     11                     12
                      A                      A                      A
 Frequencies --     79.2977                91.3519               102.2298
 Red. masses --      5.6622                 4.5670                 4.4781
 Frc consts  --      0.0210                 0.0225                 0.0276
 IR Inten    --      1.0685                 3.7698                 5.7488
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.05  -0.01  -0.01     0.01   0.00   0.03    -0.04  -0.03   0.01
     2   6    -0.04  -0.01  -0.04     0.01   0.00   0.02    -0.02  -0.02  -0.04
     3   1    -0.03   0.00  -0.06     0.01   0.00   0.03    -0.04  -0.03  -0.01
     4   1     0.00  -0.03   0.04     0.01   0.00   0.04    -0.02  -0.02   0.04
     5   1    -0.12  -0.01   0.01     0.00  -0.01   0.03    -0.07  -0.04   0.02
     6   6    -0.07  -0.02   0.03     0.00  -0.01   0.01    -0.03  -0.03  -0.04
     7   1    -0.04  -0.05   0.07     0.01   0.00   0.03    -0.02  -0.01  -0.02
     8   1    -0.08  -0.02   0.03     0.00   0.00  -0.01    -0.02  -0.02  -0.07
     9   1    -0.12   0.00   0.04    -0.01  -0.02   0.02    -0.05  -0.05  -0.04
    10   6     0.05   0.01  -0.07     0.00   0.00   0.02     0.01   0.02  -0.05
    11   1    -0.08   0.00  -0.09     0.01   0.00   0.02    -0.04  -0.04  -0.06
    12   6     0.03   0.01  -0.03     0.04   0.02  -0.01     0.02   0.03  -0.02
    13   7     0.07   0.01  -0.14    -0.02   0.02   0.02     0.00   0.03  -0.07
    14   1     0.08   0.05  -0.03     0.00  -0.02   0.03     0.02   0.02  -0.04
    15   1     0.16  -0.07  -0.25    -0.06   0.04   0.06     0.07  -0.03  -0.16
    16   1     0.01   0.14  -0.21     0.01  -0.02   0.04    -0.10   0.13  -0.12
    17   8     0.03   0.02   0.10     0.04   0.04  -0.08     0.03   0.06   0.05
    18   8     0.01   0.00  -0.11     0.08   0.00   0.02     0.04   0.01  -0.07
    19   1     0.00   0.01  -0.07     0.11   0.01  -0.01     0.05   0.02  -0.04
    20   6    -0.05   0.00  -0.02    -0.01  -0.03  -0.03     0.00  -0.02   0.03
    21   6    -0.08   0.04  -0.04    -0.06   0.01  -0.04     0.01  -0.02   0.04
    22   6    -0.01  -0.07  -0.01     0.04  -0.16  -0.04    -0.01   0.01   0.04
    23   1    -0.02  -0.19  -0.07     0.05  -0.33  -0.14    -0.01   0.03   0.05
    24   1    -0.05  -0.03  -0.04    -0.03  -0.09  -0.09     0.00   0.00   0.04
    25   1     0.07  -0.08   0.09     0.17  -0.17   0.13    -0.03   0.01   0.01
    26   6    -0.05   0.19   0.03    -0.03   0.20   0.05    -0.01  -0.04   0.04
    27   1    -0.16   0.04  -0.12    -0.18   0.01  -0.14     0.02  -0.01   0.05
    28   1    -0.05   0.21   0.03    -0.06   0.20   0.03    -0.03  -0.06   0.03
    29   1    -0.10   0.29   0.00    -0.11   0.32   0.04    -0.01  -0.05   0.07
    30   1     0.04   0.20   0.10     0.10   0.22   0.14    -0.01  -0.04   0.02
    31   1    -0.03  -0.01  -0.05     0.03  -0.01  -0.05     0.00  -0.02   0.04
    32  29     0.07  -0.03   0.06    -0.03   0.06  -0.05    -0.01   0.04   0.04
    33  17     0.00   0.02   0.01    -0.10   0.09   0.02    -0.07   0.03  -0.08
    34   8     0.06   0.05   0.05    -0.01  -0.03  -0.01     0.28  -0.20   0.04
    35   8    -0.08  -0.06   0.03     0.16  -0.12   0.00    -0.13   0.01   0.00
    36   1    -0.21  -0.02  -0.04     0.24  -0.24  -0.05    -0.22   0.05  -0.04
    37   1     0.02  -0.05   0.06     0.06  -0.18   0.10    -0.07   0.03  -0.01
    38   1     0.06   0.05   0.07    -0.04  -0.01   0.00     0.14  -0.08   0.06
    39   1    -0.08   0.10   0.15     0.10  -0.06  -0.09     0.67  -0.27  -0.16
    40   7    -0.04  -0.01   0.00    -0.04  -0.05   0.00     0.01  -0.02   0.03
    41   6    -0.04  -0.01  -0.04     0.02  -0.08   0.04     0.00  -0.01   0.02
    42   8     0.02  -0.10   0.23     0.05  -0.07   0.02    -0.01   0.02  -0.07
    43   8    -0.08   0.03  -0.27     0.02  -0.14   0.12     0.01  -0.03   0.09
    44   1    -0.06   0.00   0.03    -0.04  -0.05   0.01    -0.02  -0.04   0.06
    45   1    -0.05  -0.01  -0.01    -0.05  -0.04   0.03     0.00   0.00  -0.02
    46   1    -0.01  -0.02   0.01    -0.06  -0.08  -0.01     0.07  -0.01   0.05
    47   1     0.03  -0.10   0.17     0.07  -0.11   0.07    -0.02   0.02  -0.07
                     13                     14                     15
                      A                      A                      A
 Frequencies --    117.6355               133.6218               136.5530
 Red. masses --      4.8604                 5.4322                 4.0282
 Frc consts  --      0.0396                 0.0571                 0.0443
 IR Inten    --      7.8442                20.1024                30.9708
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.01   0.01  -0.01    -0.02  -0.01   0.01     0.03   0.01   0.03
     2   6     0.01   0.01  -0.01    -0.02  -0.01   0.01     0.04   0.01   0.00
     3   1     0.01   0.01  -0.02    -0.02  -0.01   0.02     0.04   0.01   0.02
     4   1     0.01   0.01  -0.01    -0.01  -0.01   0.02     0.06   0.01   0.06
     5   1     0.00   0.02  -0.01    -0.02  -0.02   0.01     0.00   0.00   0.04
     6   6     0.01   0.01   0.01    -0.02  -0.02  -0.01     0.04   0.01   0.01
     7   1     0.01   0.00   0.01    -0.02  -0.02  -0.01     0.06   0.03   0.05
     8   1     0.01   0.01   0.03    -0.02  -0.01  -0.01     0.05   0.01  -0.03
     9   1     0.01   0.03   0.01    -0.02  -0.03  -0.01     0.00  -0.01   0.02
    10   6     0.03   0.01  -0.01    -0.02   0.00   0.01     0.07   0.02  -0.01
    11   1     0.00   0.01  -0.02    -0.02  -0.01   0.00     0.03   0.00  -0.02
    12   6     0.00  -0.01   0.01    -0.02   0.00  -0.01     0.09   0.03  -0.01
    13   7     0.05  -0.01  -0.04    -0.02   0.00   0.02     0.05   0.04  -0.03
    14   1     0.03   0.03  -0.01    -0.02  -0.01   0.01     0.08   0.01   0.01
    15   1     0.10  -0.04  -0.08    -0.01  -0.01   0.00     0.03   0.03  -0.04
    16   1     0.03   0.04  -0.06    -0.06   0.01   0.01     0.05   0.06  -0.04
    17   8    -0.01  -0.04   0.03    -0.02   0.00  -0.04     0.09   0.05   0.00
    18   8    -0.04   0.02   0.01    -0.01  -0.01   0.00     0.11   0.02  -0.02
    19   1    -0.07   0.01   0.03    -0.01  -0.01  -0.02     0.13   0.03  -0.02
    20   6    -0.01   0.02   0.00    -0.10   0.08  -0.05    -0.03   0.04   0.00
    21   6     0.00   0.00   0.01    -0.04   0.04  -0.02    -0.01   0.00   0.01
    22   6     0.04  -0.06   0.01    -0.01  -0.02   0.07     0.00  -0.01   0.01
    23   1     0.04  -0.13  -0.03    -0.10  -0.02   0.13    -0.02   0.01   0.03
    24   1     0.01  -0.05  -0.01     0.06  -0.07   0.11     0.01  -0.04   0.02
    25   1     0.09  -0.07   0.06     0.02   0.00   0.02     0.00   0.00  -0.03
    26   6     0.02   0.04   0.01     0.07   0.08  -0.08     0.02  -0.03  -0.03
    27   1    -0.04  -0.01   0.00    -0.06   0.03   0.00    -0.01  -0.02   0.04
    28   1    -0.02  -0.08  -0.02     0.14   0.04  -0.04     0.01  -0.13  -0.04
    29   1    -0.06   0.12   0.10     0.05   0.13  -0.13    -0.03   0.02   0.04
    30   1     0.15   0.09  -0.02     0.11   0.10  -0.10     0.09   0.01  -0.09
    31   1     0.00   0.09   0.04    -0.10   0.13   0.00    -0.04   0.09   0.04
    32  29     0.04  -0.07   0.04    -0.01   0.04   0.06     0.01   0.03  -0.02
    33  17    -0.09   0.03  -0.06     0.15  -0.09  -0.12     0.04  -0.03   0.06
    34   8    -0.04   0.14   0.01    -0.04  -0.18   0.06    -0.18  -0.09   0.04
    35   8    -0.06   0.25  -0.02     0.16   0.09   0.07    -0.24  -0.10  -0.03
    36   1    -0.08   0.39   0.09     0.40   0.01   0.21    -0.56  -0.03  -0.25
    37   1    -0.16   0.32  -0.32     0.04   0.06   0.09    -0.02  -0.08   0.04
    38   1    -0.10   0.22  -0.05    -0.13  -0.17   0.20    -0.14  -0.20   0.18
    39   1    -0.05   0.22   0.14     0.06  -0.27  -0.11    -0.35  -0.15  -0.03
    40   7    -0.10   0.03  -0.07    -0.14   0.10  -0.12    -0.08   0.06  -0.07
    41   6     0.04  -0.07   0.02    -0.06   0.01   0.00     0.00  -0.01   0.02
    42   8     0.11  -0.02  -0.07     0.02   0.00   0.06     0.04   0.02  -0.03
    43   8     0.02  -0.18   0.13    -0.08  -0.07   0.01    -0.01  -0.07   0.08
    44   1    -0.09  -0.01  -0.12    -0.16   0.06  -0.15    -0.09   0.02  -0.10
    45   1    -0.13   0.06  -0.04    -0.16   0.12  -0.15    -0.10   0.08  -0.07
    46   1    -0.15   0.04  -0.08    -0.14   0.14  -0.11    -0.11   0.09  -0.07
    47   1     0.15  -0.09  -0.03     0.05  -0.06   0.11     0.06  -0.02   0.00
                     16                     17                     18
                      A                      A                      A
 Frequencies --    149.6057               164.9778               178.1866
 Red. masses --      3.6078                 6.3173                 3.3633
 Frc consts  --      0.0476                 0.1013                 0.0629
 IR Inten    --     38.3602                17.9582                 7.5241
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.02   0.00  -0.03    -0.03   0.01  -0.06     0.00   0.00   0.00
     2   6    -0.02  -0.01  -0.01    -0.02  -0.02  -0.01     0.01   0.00   0.01
     3   1    -0.02  -0.01  -0.01    -0.05  -0.01  -0.04     0.00   0.00  -0.01
     4   1    -0.03   0.00  -0.05    -0.07   0.02  -0.11     0.01   0.00   0.00
     5   1     0.01   0.01  -0.04     0.02   0.03  -0.08     0.00   0.01   0.00
     6   6    -0.01   0.00  -0.01     0.00   0.00   0.02     0.01   0.00   0.02
     7   1    -0.02  -0.01  -0.03    -0.02  -0.02  -0.01     0.01   0.00   0.02
     8   1    -0.01  -0.01   0.01     0.00  -0.01   0.08     0.01   0.00   0.02
     9   1     0.01   0.01  -0.01     0.02   0.06   0.02     0.01   0.01   0.02
    10   6    -0.03  -0.02   0.00    -0.02  -0.05   0.00     0.01   0.00   0.00
    11   1    -0.01   0.00   0.00    -0.01  -0.01   0.00     0.01   0.00   0.00
    12   6    -0.04  -0.03   0.00    -0.07  -0.07   0.03     0.00   0.00   0.02
    13   7    -0.01  -0.03   0.02     0.01  -0.08   0.01     0.02   0.00  -0.01
    14   1    -0.03  -0.01  -0.01    -0.03  -0.02  -0.01     0.01   0.01   0.00
    15   1    -0.03  -0.01   0.05     0.00  -0.05   0.04     0.01   0.00  -0.01
    16   1     0.00  -0.07   0.03     0.04  -0.11   0.03     0.03   0.00  -0.01
    17   8    -0.05  -0.05  -0.01    -0.08  -0.12   0.07     0.00   0.01   0.07
    18   8    -0.07  -0.01   0.02    -0.16  -0.02   0.04    -0.01  -0.01  -0.02
    19   1    -0.08  -0.02   0.02    -0.22  -0.05   0.08    -0.02  -0.01   0.00
    20   6    -0.06   0.04  -0.02     0.02  -0.01   0.02     0.01  -0.07  -0.12
    21   6    -0.02   0.01   0.00     0.00  -0.01   0.01     0.05   0.04  -0.08
    22   6    -0.02   0.01   0.05     0.00  -0.01  -0.02    -0.02   0.13   0.10
    23   1    -0.08   0.04   0.12     0.04  -0.03  -0.06    -0.11   0.20   0.21
    24   1     0.05  -0.05   0.10    -0.03   0.01  -0.04     0.13   0.14   0.19
    25   1    -0.02   0.02  -0.02     0.01  -0.02   0.02    -0.14   0.12   0.03
    26   6     0.04   0.02  -0.05    -0.03  -0.02   0.03     0.12   0.09  -0.11
    27   1    -0.01   0.01   0.02     0.00  -0.01   0.01     0.13   0.08  -0.14
    28   1     0.08  -0.02  -0.03    -0.04  -0.01   0.02     0.23   0.24  -0.03
    29   1     0.03   0.05  -0.07    -0.02  -0.03   0.04     0.18   0.06  -0.28
    30   1     0.07   0.04  -0.08    -0.03  -0.03   0.03     0.02   0.04  -0.03
    31   1    -0.06   0.08   0.01     0.02  -0.02   0.02     0.03  -0.10  -0.16
    32  29     0.01   0.00  -0.04     0.11   0.04  -0.01     0.00   0.00  -0.02
    33  17     0.09   0.03   0.13     0.04   0.22  -0.08    -0.03   0.01  -0.01
    34   8     0.16   0.08  -0.11    -0.11  -0.16  -0.15    -0.01  -0.01  -0.02
    35   8    -0.05  -0.06   0.03    -0.06  -0.04   0.17    -0.02   0.03  -0.03
    36   1    -0.19  -0.05  -0.08    -0.22  -0.04   0.02    -0.16   0.16  -0.02
    37   1     0.05  -0.06   0.11     0.00  -0.05   0.26     0.19   0.09  -0.06
    38   1    -0.02   0.34  -0.27    -0.04  -0.35   0.10     0.09  -0.11   0.00
    39   1     0.62   0.15  -0.12    -0.46  -0.27  -0.23    -0.17  -0.03  -0.01
    40   7    -0.08   0.06  -0.08     0.02  -0.02   0.03     0.06  -0.09  -0.05
    41   6    -0.03  -0.01   0.01     0.02  -0.01   0.01    -0.02  -0.05   0.02
    42   8     0.02   0.00   0.01     0.01   0.00  -0.02    -0.13  -0.11   0.11
    43   8    -0.05  -0.08   0.06     0.02  -0.01   0.01     0.03   0.01   0.14
    44   1    -0.12   0.02  -0.07     0.07   0.03   0.00     0.07  -0.05  -0.03
    45   1    -0.11   0.09  -0.15     0.04  -0.05   0.10     0.08  -0.12  -0.03
    46   1    -0.03   0.10  -0.05    -0.04  -0.04   0.01     0.05  -0.12  -0.06
    47   1     0.05  -0.05   0.05     0.01   0.01  -0.04    -0.17  -0.07   0.26
                     19                     20                     21
                      A                      A                      A
 Frequencies --    187.3902               193.7007               205.4044
 Red. masses --      5.4529                 4.5606                 3.2862
 Frc consts  --      0.1128                 0.1008                 0.0817
 IR Inten    --      9.1148                11.9714                 2.2521
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.02  -0.03   0.07     0.02  -0.06   0.13     0.09  -0.06   0.18
     2   6     0.01  -0.02   0.05    -0.04   0.01   0.03     0.07  -0.02   0.06
     3   1     0.04  -0.01   0.02     0.07  -0.01   0.12     0.17   0.00  -0.02
     4   1     0.06  -0.06   0.11     0.08  -0.08   0.21     0.27  -0.16   0.39
     5   1    -0.03  -0.02   0.09    -0.06  -0.13   0.16    -0.17  -0.06   0.27
     6   6     0.01  -0.04  -0.02    -0.07  -0.07  -0.16     0.06  -0.04   0.01
     7   1    -0.02  -0.03  -0.06    -0.09  -0.02  -0.18     0.04  -0.05  -0.03
     8   1    -0.02  -0.02  -0.04    -0.11  -0.02  -0.30     0.04  -0.04   0.02
     9   1     0.05  -0.08  -0.03    -0.02  -0.25  -0.17     0.11  -0.06   0.00
    10   6    -0.03   0.03   0.06    -0.11   0.08   0.06     0.08   0.06   0.05
    11   1     0.02  -0.03   0.07    -0.01  -0.01   0.07     0.06  -0.05   0.04
    12   6    -0.04   0.05   0.10    -0.05   0.08  -0.06    -0.01  -0.01  -0.02
    13   7    -0.02   0.03   0.05    -0.14   0.09   0.16     0.14   0.03  -0.01
    14   1    -0.04   0.04   0.04    -0.13  -0.01   0.03     0.10   0.13   0.06
    15   1    -0.12   0.09   0.14    -0.23   0.20   0.31     0.19  -0.02  -0.07
    16   1     0.09  -0.05   0.10    -0.08  -0.09   0.25     0.14   0.10  -0.05
    17   8    -0.04   0.13   0.35    -0.04   0.09  -0.17    -0.02  -0.11  -0.05
    18   8    -0.05  -0.06  -0.20     0.01   0.02  -0.11    -0.13   0.02  -0.16
    19   1    -0.04  -0.05  -0.18     0.06   0.02  -0.24    -0.23  -0.08  -0.27
    20   6    -0.03   0.03   0.03     0.01  -0.01  -0.02     0.01   0.00   0.00
    21   6    -0.03   0.00   0.03     0.01   0.00  -0.01     0.01   0.00   0.00
    22   6    -0.01  -0.04   0.00     0.00   0.02   0.01     0.01   0.00  -0.02
    23   1    -0.03  -0.03   0.02     0.00   0.03   0.02     0.04  -0.03  -0.05
    24   1    -0.01  -0.10   0.00     0.01   0.04   0.02    -0.02   0.04  -0.04
    25   1     0.03  -0.02  -0.05    -0.02   0.02   0.02     0.01  -0.01   0.04
    26   6    -0.03  -0.01   0.03     0.02   0.00  -0.01     0.00   0.00   0.00
    27   1    -0.06  -0.02   0.04     0.03   0.01  -0.02     0.01   0.00  -0.01
    28   1    -0.04  -0.03   0.02     0.02  -0.01  -0.02     0.00   0.01   0.00
    29   1    -0.04  -0.01   0.05     0.01   0.02   0.00     0.01  -0.02  -0.01
    30   1    -0.02   0.00   0.01     0.04   0.01  -0.02    -0.01  -0.01   0.00
    31   1    -0.03   0.05   0.04     0.01  -0.02  -0.02     0.01   0.00   0.00
    32  29     0.01  -0.01  -0.08     0.11  -0.05   0.02    -0.06   0.02   0.00
    33  17     0.01  -0.01   0.04    -0.01   0.02  -0.01     0.01   0.02  -0.01
    34   8     0.04  -0.05  -0.07    -0.01   0.01   0.02    -0.04   0.00  -0.02
    35   8     0.11   0.04  -0.11    -0.04  -0.03   0.03    -0.01   0.01   0.04
    36   1     0.12   0.10  -0.04    -0.12  -0.03  -0.05     0.02   0.00   0.05
    37   1     0.05   0.06  -0.25    -0.05  -0.03   0.04     0.01   0.00   0.08
    38   1     0.21  -0.28   0.08    -0.03   0.03   0.03    -0.15   0.14  -0.10
    39   1    -0.44  -0.10  -0.03    -0.07   0.05   0.09     0.29   0.00  -0.10
    40   7    -0.03   0.05   0.00     0.01  -0.02  -0.01     0.00  -0.01   0.01
    41   6    -0.01   0.01   0.01     0.00  -0.01   0.00     0.01   0.00   0.00
    42   8     0.04   0.04  -0.04    -0.01  -0.01   0.01    -0.01   0.00   0.01
    43   8    -0.03  -0.04   0.00     0.01   0.00   0.02     0.01   0.02  -0.01
    44   1    -0.11  -0.02   0.07     0.04   0.01  -0.03     0.04   0.02  -0.03
    45   1    -0.06   0.10  -0.16     0.03  -0.04   0.04     0.01  -0.04   0.10
    46   1     0.13   0.10   0.05    -0.04  -0.03  -0.02    -0.09  -0.04  -0.02
    47   1     0.07   0.00  -0.06    -0.02  -0.01   0.03    -0.01   0.01   0.01
                     22                     23                     24
                      A                      A                      A
 Frequencies --    221.2879               225.2126               250.6518
 Red. masses --      1.0560                 1.4407                 1.2688
 Frc consts  --      0.0305                 0.0431                 0.0470
 IR Inten    --      0.1653                29.6790                34.2191
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.03   0.01   0.01    -0.02   0.01  -0.02     0.00   0.00   0.00
     2   6    -0.01  -0.01   0.01    -0.01   0.00   0.00     0.00   0.00   0.00
     3   1    -0.03   0.01  -0.08    -0.04   0.00   0.00     0.00   0.00   0.00
     4   1     0.02  -0.01   0.08    -0.05   0.03  -0.06     0.00   0.00   0.00
     5   1    -0.13   0.05   0.05     0.02   0.02  -0.04     0.01   0.00   0.00
     6   6     0.01   0.00  -0.03    -0.01   0.00  -0.01     0.01   0.00   0.00
     7   1    -0.21  -0.28  -0.46    -0.04  -0.03  -0.06     0.01   0.01   0.01
     8   1    -0.19  -0.04   0.48    -0.03   0.00   0.06     0.01   0.00   0.00
     9   1     0.46   0.33  -0.14     0.05   0.04  -0.02     0.00   0.00   0.00
    10   6    -0.01   0.00   0.01    -0.02   0.00   0.00     0.00   0.00   0.00
    11   1     0.01  -0.02   0.03     0.00   0.00   0.01     0.00   0.00   0.00
    12   6     0.00   0.00   0.00     0.00   0.01   0.03     0.00   0.00   0.00
    13   7     0.00   0.00  -0.01    -0.03   0.01   0.00     0.01   0.00   0.00
    14   1     0.00   0.01   0.02    -0.02  -0.01   0.00     0.00   0.00   0.00
    15   1     0.02  -0.03  -0.04    -0.05   0.01   0.01     0.01  -0.01  -0.02
    16   1    -0.01   0.03  -0.03    -0.02  -0.01   0.01     0.00   0.01  -0.01
    17   8     0.00   0.01  -0.02     0.00   0.04   0.08     0.00   0.00   0.01
    18   8     0.02  -0.01   0.01     0.01  -0.01  -0.01     0.00   0.00   0.00
    19   1     0.03   0.00   0.00     0.03   0.01   0.02    -0.01  -0.01   0.00
    20   6     0.00   0.00   0.00     0.02   0.00  -0.01     0.02  -0.03   0.00
    21   6     0.00   0.00   0.00     0.02   0.00  -0.01     0.03  -0.01   0.02
    22   6     0.00   0.00   0.00     0.02   0.01  -0.03    -0.01   0.06   0.02
    23   1    -0.01   0.01   0.01     0.11  -0.09  -0.16     0.05   0.05  -0.03
    24   1     0.01  -0.01   0.01    -0.08   0.16  -0.10    -0.04   0.17   0.00
    25   1     0.00   0.00  -0.01     0.01  -0.03   0.15    -0.07   0.03   0.09
    26   6     0.00   0.00   0.00     0.01  -0.02  -0.02     0.01   0.01   0.05
    27   1     0.00   0.00   0.00     0.02   0.00   0.00     0.06   0.01   0.00
    28   1     0.00   0.00   0.00     0.00  -0.06  -0.03    -0.16  -0.37  -0.09
    29   1     0.00   0.00   0.00     0.00  -0.01   0.02    -0.22   0.23   0.35
    30   1     0.00   0.00   0.00     0.04   0.00  -0.04     0.37   0.16  -0.10
    31   1     0.00   0.00   0.00     0.01   0.01   0.00     0.01   0.00   0.03
    32  29     0.00   0.00   0.00     0.01  -0.01  -0.01     0.00   0.01   0.00
    33  17     0.00   0.00   0.00     0.01   0.00   0.00     0.00   0.00   0.01
    34   8     0.01   0.00   0.01    -0.09  -0.03   0.03     0.02   0.00  -0.01
    35   8     0.00   0.00  -0.01     0.01   0.00  -0.01    -0.01   0.00   0.00
    36   1    -0.01  -0.01  -0.01    -0.02   0.03  -0.01     0.26  -0.21   0.03
    37   1    -0.01   0.00   0.00     0.02   0.01  -0.05    -0.43  -0.09  -0.03
    38   1     0.03  -0.03   0.02    -0.37   0.26  -0.05     0.03  -0.03   0.02
    39   1    -0.06   0.00   0.02     0.59  -0.05  -0.16    -0.08   0.01   0.02
    40   7     0.00   0.00   0.00    -0.03  -0.02   0.01    -0.03  -0.01  -0.06
    41   6     0.00   0.00   0.00     0.01   0.00  -0.01     0.01  -0.02  -0.01
    42   8     0.00   0.00   0.00    -0.01  -0.01   0.02    -0.05  -0.03   0.00
    43   8     0.00   0.00   0.00     0.02   0.03  -0.01     0.03   0.03  -0.01
    44   1    -0.01  -0.01   0.01     0.11   0.08  -0.12    -0.04  -0.06  -0.09
    45   1     0.00   0.01  -0.02     0.01  -0.10   0.28    -0.05   0.02  -0.09
    46   1     0.02   0.01   0.01    -0.30  -0.09  -0.08    -0.03   0.03  -0.06
    47   1     0.00   0.00   0.00    -0.02   0.01   0.03    -0.08   0.01   0.01
                     25                     26                     27
                      A                      A                      A
 Frequencies --    269.5087               270.2575               271.2945
 Red. masses --      1.7260                 1.4381                 1.2997
 Frc consts  --      0.0739                 0.0619                 0.0564
 IR Inten    --     26.6274                29.3044                16.0781
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00     0.00   0.00  -0.01     0.00   0.00  -0.01
     2   6     0.00   0.00   0.01     0.00  -0.02   0.04     0.00  -0.02   0.06
     3   1    -0.02  -0.01   0.05    -0.10  -0.07   0.27    -0.14  -0.10   0.38
     4   1    -0.04   0.03  -0.04    -0.21   0.14  -0.24    -0.30   0.19  -0.33
     5   1     0.05  -0.01  -0.02     0.31  -0.05  -0.12     0.43  -0.08  -0.16
     6   6     0.00   0.00   0.00     0.01  -0.02   0.01     0.01  -0.03   0.01
     7   1    -0.01  -0.01  -0.02    -0.01  -0.03  -0.03    -0.02  -0.05  -0.04
     8   1    -0.01   0.00   0.01    -0.01  -0.02   0.04    -0.02  -0.03   0.05
     9   1     0.01   0.00  -0.01     0.05  -0.01   0.00     0.06  -0.02   0.00
    10   6     0.00   0.01   0.01     0.00   0.02   0.04    -0.01   0.02   0.06
    11   1     0.00   0.00   0.01     0.02  -0.02   0.06     0.02  -0.03   0.08
    12   6     0.01   0.01   0.01     0.00   0.01   0.02    -0.01   0.01   0.01
    13   7    -0.01   0.02  -0.01     0.01   0.02  -0.02     0.02   0.01  -0.02
    14   1     0.00   0.00   0.01     0.01   0.03   0.06     0.02   0.05   0.08
    15   1    -0.01   0.00  -0.02     0.03  -0.04  -0.09     0.05  -0.04  -0.08
    16   1    -0.02   0.04  -0.02     0.00   0.10  -0.06     0.02   0.10  -0.06
    17   8     0.01   0.01   0.02     0.00   0.00  -0.01    -0.01  -0.01  -0.04
    18   8     0.02   0.00  -0.01     0.00  -0.01  -0.03    -0.02   0.00  -0.04
    19   1     0.03   0.00  -0.01     0.00  -0.02  -0.08    -0.03  -0.03  -0.10
    20   6     0.04  -0.04   0.01    -0.02   0.01  -0.01     0.01   0.00   0.01
    21   6     0.02  -0.03   0.02    -0.03   0.00  -0.02     0.02   0.00   0.01
    22   6     0.01   0.00   0.01    -0.03  -0.01   0.01     0.02   0.01  -0.01
    23   1    -0.14   0.23   0.25    -0.19   0.16   0.23     0.13  -0.12  -0.16
    24   1     0.17  -0.30   0.12     0.14  -0.25   0.12    -0.10   0.18  -0.09
    25   1    -0.02   0.07  -0.34    -0.06   0.05  -0.27     0.04  -0.04   0.20
    26   6    -0.07   0.04   0.13     0.02   0.01  -0.06    -0.01  -0.01   0.03
    27   1     0.01  -0.01  -0.05    -0.04  -0.01   0.00     0.03   0.01   0.00
    28   1    -0.10   0.29   0.13     0.02  -0.15  -0.07     0.00   0.09   0.04
    29   1     0.01  -0.04   0.04    -0.07   0.12   0.01     0.05  -0.08  -0.02
    30   1    -0.21  -0.05   0.29     0.17   0.08  -0.12    -0.11  -0.05   0.06
    31   1     0.03   0.00   0.05    -0.01  -0.04  -0.06     0.00   0.03   0.03
    32  29     0.00  -0.01   0.00     0.00   0.00   0.00     0.00   0.01   0.00
    33  17     0.00   0.00   0.00    -0.01   0.01   0.00     0.01   0.00   0.00
    34   8    -0.06  -0.01  -0.02    -0.04   0.00   0.00     0.03   0.01   0.01
    35   8     0.00   0.01   0.04    -0.02   0.01   0.00     0.01  -0.01  -0.02
    36   1     0.00   0.01   0.04     0.16  -0.12   0.04    -0.12   0.07  -0.05
    37   1    -0.01   0.01   0.03    -0.22  -0.05   0.01     0.15   0.02  -0.01
    38   1    -0.12   0.09  -0.10    -0.05   0.04  -0.05     0.05  -0.03   0.05
    39   1     0.27  -0.03  -0.13     0.15  -0.02  -0.07    -0.13   0.02   0.08
    40   7     0.00   0.01  -0.11     0.09   0.00   0.06    -0.05   0.00  -0.03
    41   6     0.03  -0.02   0.00    -0.02   0.01   0.00     0.01   0.00   0.00
    42   8    -0.03  -0.03  -0.02     0.05   0.02   0.01    -0.03  -0.01   0.00
    43   8     0.05   0.04  -0.02    -0.03  -0.04  -0.01     0.02   0.02   0.01
    44   1    -0.08  -0.11  -0.11     0.13   0.09   0.08    -0.08  -0.05  -0.04
    45   1    -0.05   0.09  -0.29     0.14  -0.07   0.10    -0.09   0.04  -0.05
    46   1     0.09   0.13  -0.06     0.06  -0.03   0.05    -0.04   0.01  -0.03
    47   1    -0.06   0.02  -0.03     0.07  -0.02  -0.01    -0.04   0.01   0.01
                     28                     29                     30
                      A                      A                      A
 Frequencies --    281.2993               296.1791               313.3593
 Red. masses --      3.7413                 1.2975                10.0477
 Frc consts  --      0.1744                 0.0671                 0.5813
 IR Inten    --     23.2997                26.6706                83.0856
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.03  -0.02  -0.02     0.00   0.00  -0.01    -0.04  -0.01   0.00
     2   6    -0.01  -0.02  -0.02     0.00  -0.01   0.00     0.03  -0.03  -0.03
     3   1    -0.04  -0.03  -0.04     0.00   0.00  -0.02    -0.13  -0.08   0.10
     4   1    -0.02  -0.02   0.00     0.00  -0.01   0.00    -0.11   0.12  -0.04
     5   1    -0.05  -0.01  -0.01    -0.02   0.00   0.00     0.02  -0.03  -0.02
     6   6    -0.02  -0.03   0.00     0.00   0.00   0.00    -0.01  -0.05   0.03
     7   1    -0.01  -0.04   0.02     0.01   0.00   0.01     0.00  -0.16   0.01
     8   1    -0.02  -0.03  -0.01     0.01  -0.01   0.00    -0.07  -0.05   0.13
     9   1    -0.04  -0.03   0.00     0.00   0.00   0.00     0.00   0.03   0.03
    10   6    -0.01  -0.03  -0.02     0.00  -0.01   0.00     0.06  -0.02  -0.04
    11   1    -0.01  -0.03  -0.03     0.00   0.00   0.00     0.01  -0.04  -0.07
    12   6    -0.06  -0.04  -0.01    -0.01  -0.01   0.00     0.04   0.00  -0.02
    13   7     0.06  -0.09   0.05     0.01  -0.02   0.01     0.02  -0.01   0.04
    14   1    -0.01   0.01  -0.03     0.00   0.00  -0.01     0.04  -0.05  -0.07
    15   1     0.01   0.02   0.19     0.01  -0.01   0.02    -0.07   0.10   0.18
    16   1     0.14  -0.23   0.13     0.02  -0.03   0.01     0.07  -0.18   0.12
    17   8    -0.06  -0.04  -0.02    -0.01   0.00   0.01     0.02  -0.05   0.02
    18   8    -0.12   0.01   0.02    -0.02   0.00   0.00    -0.09   0.08  -0.02
    19   1    -0.19  -0.02   0.04    -0.03  -0.01   0.01    -0.20   0.02   0.03
    20   6     0.01  -0.02   0.01     0.00   0.01  -0.02     0.00   0.01   0.02
    21   6     0.00  -0.02   0.00     0.01   0.01  -0.01     0.00   0.01   0.01
    22   6    -0.01   0.01  -0.02     0.03  -0.03   0.04     0.00   0.01  -0.04
    23   1    -0.09   0.18   0.14     0.01  -0.12   0.00     0.02   0.03  -0.04
    24   1     0.08  -0.17   0.05     0.03   0.04   0.04    -0.02  -0.02  -0.05
    25   1    -0.05   0.06  -0.25     0.07  -0.04   0.14     0.01   0.01  -0.06
    26   6    -0.02   0.02   0.04    -0.01  -0.01  -0.01     0.03   0.00  -0.02
    27   1     0.00  -0.01  -0.01     0.01   0.02  -0.02    -0.01   0.00   0.03
    28   1    -0.08  -0.08  -0.01     0.07   0.29   0.06     0.04  -0.09  -0.02
    29   1    -0.10   0.10   0.13     0.16  -0.19  -0.21    -0.01   0.05   0.01
    30   1     0.11   0.06   0.03    -0.30  -0.13   0.10     0.10   0.04  -0.07
    31   1     0.01  -0.01   0.01     0.00   0.01  -0.02     0.00   0.01   0.01
    32  29     0.04   0.07  -0.01     0.02   0.02  -0.01     0.14   0.15  -0.03
    33  17     0.01   0.00  -0.01    -0.01  -0.01   0.01    -0.22  -0.29   0.05
    34   8    -0.01   0.03   0.26     0.01   0.00   0.03    -0.03   0.02  -0.18
    35   8     0.04  -0.05  -0.19    -0.07   0.01  -0.05     0.03   0.07   0.19
    36   1    -0.27   0.10  -0.33     0.47  -0.33   0.09    -0.15   0.10   0.05
    37   1     0.19   0.01  -0.27    -0.49  -0.12   0.06     0.16   0.07   0.28
    38   1    -0.02   0.05   0.24    -0.01   0.01   0.06    -0.07   0.03  -0.13
    39   1     0.17   0.00   0.18    -0.01   0.00   0.03     0.15  -0.06  -0.35
    40   7     0.02   0.00  -0.02    -0.01   0.01  -0.02    -0.03  -0.01   0.04
    41   6     0.01  -0.02   0.00     0.01   0.01   0.00     0.00   0.00   0.00
    42   8     0.01  -0.01  -0.01     0.01   0.01   0.00    -0.02   0.00   0.00
    43   8     0.01  -0.01   0.00     0.01   0.00   0.01     0.00   0.02  -0.02
    44   1     0.03  -0.01  -0.04     0.02   0.03  -0.04    -0.13  -0.10   0.10
    45   1     0.03  -0.01  -0.04     0.00  -0.01   0.04    -0.09   0.07  -0.08
    46   1     0.00   0.03  -0.02    -0.06  -0.01  -0.04     0.10  -0.01   0.08
    47   1     0.01  -0.01  -0.02     0.02  -0.01   0.03    -0.03   0.02  -0.01
                     31                     32                     33
                      A                      A                      A
 Frequencies --    320.0691               324.0638               337.1829
 Red. masses --      2.3162                 2.0293                 1.4335
 Frc consts  --      0.1398                 0.1256                 0.0960
 IR Inten    --     11.2675                91.6883                64.5006
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.06  -0.05  -0.05     0.00   0.00   0.00     0.00   0.00   0.00
     2   6    -0.02  -0.05   0.08     0.00   0.00   0.00     0.01   0.00  -0.01
     3   1     0.19   0.05  -0.31     0.01   0.00  -0.02    -0.01  -0.01   0.02
     4   1     0.19  -0.30   0.04     0.01  -0.02   0.00    -0.01   0.02   0.00
     5   1    -0.11   0.09   0.02    -0.01   0.01   0.00     0.01  -0.01   0.00
     6   6     0.12   0.06   0.08     0.01   0.00   0.01     0.00   0.00   0.00
     7   1     0.12   0.24   0.13     0.01   0.01   0.01     0.00  -0.02   0.00
     8   1     0.28   0.01   0.02     0.02   0.00   0.01    -0.01   0.00   0.01
     9   1     0.07   0.07   0.09     0.01   0.01   0.01     0.00   0.01   0.00
    10   6    -0.09  -0.01   0.09     0.00   0.00   0.00     0.01   0.00  -0.01
    11   1     0.04  -0.05   0.16     0.00  -0.01   0.01     0.00   0.00  -0.01
    12   6    -0.07   0.00   0.05     0.00   0.00   0.00     0.01   0.00  -0.01
    13   7    -0.09   0.02  -0.10    -0.01   0.00  -0.01     0.00   0.00   0.00
    14   1    -0.08   0.04   0.10     0.00   0.00   0.00     0.00  -0.01  -0.01
    15   1     0.02  -0.19  -0.34    -0.01  -0.01  -0.02    -0.01   0.01   0.02
    16   1    -0.17   0.30  -0.24    -0.01   0.02  -0.01     0.00  -0.01   0.01
    17   8    -0.07   0.05  -0.06     0.00   0.00   0.00     0.00   0.00   0.00
    18   8    -0.01  -0.06   0.00     0.00   0.00   0.00     0.00   0.01   0.00
    19   1     0.04  -0.06  -0.11     0.00   0.00  -0.01    -0.01   0.00   0.00
    20   6     0.00   0.00   0.00    -0.01  -0.02  -0.02     0.01   0.00  -0.02
    21   6     0.00   0.00   0.00    -0.02  -0.02  -0.02    -0.03  -0.02  -0.02
    22   6     0.00   0.00  -0.01    -0.06   0.00   0.14    -0.04  -0.04   0.07
    23   1     0.00   0.04   0.01     0.02  -0.26  -0.07    -0.17  -0.01   0.18
    24   1     0.01  -0.04  -0.01    -0.13   0.38   0.08     0.10  -0.09   0.16
    25   1     0.00   0.01  -0.06    -0.07  -0.09   0.51    -0.06  -0.03   0.01
    26   6     0.00   0.00   0.01    -0.06  -0.02   0.02    -0.07   0.00   0.01
    27   1     0.00   0.00   0.00     0.02   0.00  -0.06    -0.04  -0.01  -0.04
    28   1     0.00   0.01   0.01    -0.12  -0.03  -0.01    -0.12  -0.02  -0.02
    29   1     0.00   0.00   0.00    -0.07  -0.02   0.08    -0.09   0.01   0.06
    30   1     0.00   0.00   0.01    -0.06  -0.01   0.02    -0.04   0.00   0.01
    31   1     0.00   0.01   0.01    -0.02  -0.05  -0.03     0.02   0.03   0.00
    32  29     0.04   0.02   0.01     0.01   0.00   0.00    -0.01   0.01   0.00
    33  17    -0.02  -0.03   0.00    -0.01  -0.01   0.00     0.00  -0.02   0.01
    34   8     0.01   0.00  -0.01    -0.05   0.01   0.02     0.07  -0.02  -0.05
    35   8     0.01  -0.01  -0.03     0.02   0.00   0.01     0.02   0.00   0.00
    36   1    -0.08   0.02  -0.09    -0.11   0.07  -0.04    -0.09   0.06  -0.03
    37   1     0.05   0.00  -0.03     0.08   0.02  -0.02     0.08   0.02  -0.03
    38   1    -0.03   0.02   0.03     0.05  -0.02  -0.10    -0.10   0.04   0.12
    39   1    -0.01   0.01   0.01     0.18  -0.05  -0.12    -0.26   0.07   0.15
    40   7    -0.01   0.00   0.00     0.17   0.06  -0.10     0.00   0.01  -0.05
    41   6     0.00   0.00   0.00    -0.03   0.01   0.00     0.03   0.01   0.00
    42   8     0.00   0.00   0.00     0.04   0.02   0.00     0.03   0.01   0.00
    43   8     0.00   0.00   0.00    -0.05  -0.04  -0.01     0.05   0.04   0.01
    44   1     0.01   0.01  -0.02     0.16   0.08  -0.06     0.28   0.21  -0.29
    45   1    -0.01  -0.01   0.04     0.24  -0.02  -0.25     0.12  -0.18   0.40
    46   1    -0.05  -0.01  -0.01     0.26   0.20  -0.04    -0.46  -0.07  -0.21
    47   1    -0.01   0.00   0.00     0.07  -0.03  -0.02     0.04   0.01   0.00
                     34                     35                     36
                      A                      A                      A
 Frequencies --    348.8931               356.2613               366.4499
 Red. masses --      3.4363                 2.4963                 7.0583
 Frc consts  --      0.2464                 0.1867                 0.5584
 IR Inten    --     18.5674                25.2813                37.1282
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.07  -0.08  -0.06     0.00   0.00   0.01     0.00   0.01   0.03
     2   6     0.10  -0.14  -0.06     0.00   0.01  -0.01     0.01   0.02  -0.01
     3   1    -0.19  -0.18  -0.12    -0.01   0.00   0.02    -0.01   0.01   0.08
     4   1    -0.08   0.02  -0.03    -0.01   0.02   0.00    -0.01   0.06   0.03
     5   1    -0.11   0.01  -0.04     0.01  -0.01   0.00     0.02  -0.03   0.02
     6   6     0.13  -0.08   0.20     0.00   0.00   0.00    -0.02   0.00  -0.01
     7   1     0.18  -0.21   0.26     0.00  -0.01   0.00    -0.01  -0.03  -0.01
     8   1     0.15  -0.14   0.41    -0.01   0.00   0.01    -0.05   0.01   0.00
     9   1     0.02   0.19   0.23     0.00   0.00   0.00    -0.02  -0.01  -0.01
    10   6     0.03  -0.02  -0.06     0.01   0.00  -0.01     0.01  -0.01  -0.01
    11   1     0.07  -0.17  -0.10     0.00   0.01  -0.01     0.01   0.02  -0.02
    12   6     0.04   0.08  -0.03     0.00   0.00   0.00     0.01  -0.01  -0.01
    13   7    -0.13   0.08   0.06     0.00   0.00   0.00    -0.01  -0.01   0.03
    14   1    -0.05  -0.12  -0.15     0.00   0.00  -0.01     0.00  -0.03  -0.02
    15   1    -0.19   0.13   0.13     0.00   0.01   0.02    -0.02   0.02   0.06
    16   1    -0.20  -0.04   0.10     0.00  -0.01   0.01    -0.02  -0.05   0.05
    17   8     0.04   0.03  -0.02     0.00   0.00   0.00     0.01  -0.02   0.01
    18   8    -0.07   0.17  -0.05     0.00   0.00   0.00    -0.01   0.00   0.01
    19   1    -0.20   0.08  -0.05     0.00   0.00   0.01    -0.02   0.01   0.03
    20   6     0.00   0.00   0.00    -0.03  -0.01   0.02     0.01   0.00   0.00
    21   6     0.00   0.00   0.00     0.08  -0.03   0.06    -0.02   0.01  -0.02
    22   6     0.00   0.00   0.00     0.05   0.08  -0.13    -0.01  -0.02   0.03
    23   1     0.01   0.00  -0.01     0.23   0.22  -0.19    -0.05  -0.07   0.03
    24   1     0.00   0.00  -0.01    -0.11   0.04  -0.23     0.02   0.01   0.05
    25   1     0.01   0.00   0.00    -0.02   0.09  -0.21     0.01  -0.02   0.07
    26   6     0.00   0.00   0.00     0.07   0.02   0.12    -0.02  -0.01  -0.04
    27   1     0.00   0.00   0.00     0.09  -0.03   0.05    -0.02   0.01  -0.01
    28   1     0.01   0.01   0.00     0.08   0.19   0.14    -0.02  -0.06  -0.04
    29   1     0.01   0.00  -0.01     0.10   0.02   0.02    -0.02  -0.01  -0.01
    30   1     0.00   0.00   0.00     0.03  -0.02   0.23     0.00   0.01  -0.08
    31   1     0.00   0.00   0.00    -0.13  -0.04   0.09     0.04   0.00  -0.03
    32  29    -0.01  -0.03   0.00     0.00   0.01   0.02     0.01   0.03   0.19
    33  17     0.02   0.03   0.00    -0.01  -0.01   0.01     0.01   0.01   0.00
    34   8     0.00   0.00   0.01     0.02  -0.01  -0.06    -0.07  -0.01  -0.32
    35   8     0.00  -0.01  -0.02    -0.01  -0.01  -0.04     0.02  -0.10  -0.36
    36   1     0.04  -0.02   0.00     0.09  -0.04   0.02     0.07  -0.09  -0.30
    37   1    -0.03  -0.01  -0.02     0.01  -0.02   0.02     0.09  -0.08  -0.36
    38   1     0.01  -0.01   0.00    -0.07   0.03   0.03    -0.12   0.05  -0.33
    39   1    -0.02   0.01   0.03    -0.12   0.03   0.04     0.04  -0.03  -0.37
    40   7     0.00   0.00   0.00     0.09   0.06  -0.05    -0.02  -0.02   0.02
    41   6     0.00   0.00   0.00    -0.09  -0.01   0.00     0.02   0.00   0.00
    42   8     0.00   0.00   0.00    -0.04  -0.01   0.01     0.01   0.00   0.00
    43   8     0.00   0.00   0.00    -0.13  -0.12   0.00     0.03   0.03   0.00
    44   1    -0.02  -0.01   0.02     0.32   0.26  -0.22    -0.15  -0.12   0.12
    45   1    -0.01   0.01  -0.02     0.25  -0.15   0.20    -0.09   0.08  -0.16
    46   1     0.02   0.00   0.01    -0.22   0.11  -0.14     0.17  -0.01   0.08
    47   1     0.00   0.00   0.00    -0.02  -0.04   0.04     0.00   0.01  -0.02
                     37                     38                     39
                      A                      A                      A
 Frequencies --    396.8040               408.5925               424.4484
 Red. masses --      2.1812                 2.3081                 3.2306
 Frc consts  --      0.2023                 0.2270                 0.3429
 IR Inten    --      1.4326                13.0095                14.0423
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.10  -0.06   0.16     0.00   0.00   0.00    -0.03  -0.07  -0.06
     2   6     0.00   0.04  -0.10     0.00   0.00   0.00     0.00  -0.07  -0.02
     3   1     0.14   0.00   0.53    -0.01   0.00  -0.01    -0.04  -0.08  -0.12
     4   1     0.03   0.10   0.12     0.00   0.00   0.00    -0.04  -0.10  -0.08
     5   1     0.25  -0.43   0.08    -0.01   0.01   0.00    -0.04   0.01  -0.06
     6   6     0.02   0.11   0.07     0.00   0.00   0.00     0.04  -0.04   0.05
     7   1     0.03   0.06   0.08     0.00   0.00   0.00     0.06  -0.03   0.09
     8   1     0.08   0.04   0.26    -0.01   0.00  -0.01     0.11  -0.08   0.11
     9   1     0.00   0.34   0.08     0.00  -0.01   0.00    -0.01   0.06   0.07
    10   6    -0.03  -0.03  -0.12     0.00   0.00   0.00    -0.03   0.05   0.00
    11   1    -0.02   0.05  -0.13     0.00   0.00   0.00     0.01  -0.09   0.00
    12   6    -0.05  -0.02  -0.06     0.01   0.00   0.00    -0.10   0.08   0.01
    13   7    -0.05  -0.04  -0.03     0.00   0.01   0.00     0.21  -0.11  -0.02
    14   1    -0.07  -0.05  -0.17     0.00   0.00   0.00    -0.03   0.23  -0.02
    15   1    -0.03  -0.01   0.00     0.00   0.00  -0.01     0.03   0.15   0.31
    16   1    -0.08  -0.09  -0.02    -0.01   0.01   0.00     0.54  -0.41   0.17
    17   8    -0.05   0.04   0.01     0.00  -0.01   0.00    -0.10   0.20  -0.06
    18   8     0.00  -0.05   0.00     0.00   0.00   0.00     0.05  -0.03   0.01
    19   1     0.06   0.04   0.14     0.00   0.00   0.00     0.20   0.06  -0.05
    20   6     0.00   0.00   0.00    -0.01   0.05  -0.10     0.00   0.00   0.00
    21   6     0.00   0.00   0.00     0.09   0.13  -0.03     0.00   0.01   0.00
    22   6     0.01   0.00   0.00     0.19   0.02   0.04     0.01   0.00   0.00
    23   1     0.00   0.00   0.00     0.03  -0.07   0.12     0.00  -0.01   0.01
    24   1     0.01   0.00   0.00     0.29  -0.15   0.10     0.01  -0.01   0.01
    25   1     0.01   0.00   0.00     0.36   0.06  -0.01     0.02   0.00   0.00
    26   6     0.00   0.00   0.00    -0.11  -0.06   0.02    -0.01   0.00   0.00
    27   1     0.00   0.00   0.00     0.11   0.13  -0.03     0.00   0.01   0.00
    28   1    -0.01   0.00   0.00    -0.35  -0.15  -0.14    -0.02  -0.02  -0.01
    29   1     0.00  -0.01   0.01    -0.08  -0.23   0.32    -0.01  -0.01   0.02
    30   1    -0.01   0.00   0.00    -0.21  -0.07  -0.07     0.00   0.00  -0.01
    31   1     0.00   0.00   0.00    -0.06  -0.02  -0.10     0.00   0.00  -0.01
    32  29     0.01   0.00   0.00     0.00   0.00   0.00    -0.01  -0.01   0.02
    33  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   8     0.00   0.00   0.01     0.00   0.00   0.00    -0.01  -0.01  -0.05
    35   8     0.00   0.00   0.01     0.04  -0.01   0.03    -0.02   0.01   0.04
    36   1    -0.01   0.00  -0.01    -0.19   0.04  -0.14     0.01   0.02   0.08
    37   1    -0.02   0.00  -0.01    -0.15   0.01  -0.16     0.05   0.02   0.07
    38   1     0.00   0.00   0.01     0.05  -0.03  -0.03    -0.03   0.02  -0.07
    39   1     0.02   0.00   0.00     0.01  -0.02  -0.04     0.02   0.01  -0.03
    40   7     0.00   0.00   0.00     0.00   0.00   0.03     0.00   0.00   0.00
    41   6     0.00   0.00   0.00    -0.04   0.02  -0.07     0.00   0.00   0.00
    42   8     0.00   0.00   0.00    -0.04  -0.02   0.03     0.00   0.00   0.00
    43   8     0.00   0.00   0.00    -0.05  -0.06   0.01     0.00   0.00   0.00
    44   1    -0.01   0.00   0.01    -0.01   0.05   0.10     0.00   0.00   0.01
    45   1     0.00   0.00   0.00     0.01  -0.02   0.08     0.00   0.00   0.00
    46   1     0.00   0.00   0.00     0.02  -0.10   0.02     0.01   0.00   0.00
    47   1     0.00   0.00   0.00    -0.04  -0.06   0.21    -0.01   0.00   0.01
                     40                     41                     42
                      A                      A                      A
 Frequencies --    451.6917               460.2192               477.5761
 Red. masses --      2.4601                 1.2413                 2.6084
 Frc consts  --      0.2957                 0.1549                 0.3505
 IR Inten    --      9.8113               386.0003               135.0740
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.01   0.15   0.04     0.00   0.01   0.01     0.00   0.00   0.00
     2   6     0.20   0.04  -0.06     0.01   0.00   0.00     0.00   0.00   0.00
     3   1    -0.21  -0.02   0.00    -0.01   0.00   0.01     0.00   0.00   0.00
     4   1     0.01   0.41   0.18     0.00   0.02   0.01     0.00   0.00   0.00
     5   1    -0.17   0.18   0.10    -0.01   0.01   0.01     0.00   0.00   0.00
     6   6     0.01  -0.14   0.03     0.00   0.00   0.00     0.00   0.00   0.00
     7   1     0.13  -0.40   0.16     0.00  -0.02   0.01     0.00   0.00   0.00
     8   1    -0.22  -0.04   0.00    -0.01   0.00   0.00     0.00   0.00   0.00
     9   1    -0.16  -0.21   0.08    -0.01  -0.01   0.00     0.00   0.00   0.00
    10   6     0.00   0.02  -0.02     0.00   0.00   0.00     0.00   0.00   0.00
    11   1     0.20   0.04  -0.05     0.01   0.00   0.00     0.00   0.00   0.00
    12   6    -0.08  -0.02   0.03     0.00   0.00   0.00     0.00   0.00   0.00
    13   7    -0.02   0.03   0.00    -0.01   0.00   0.00     0.00   0.00   0.00
    14   1    -0.09   0.07  -0.16    -0.01   0.00  -0.01     0.00   0.00   0.00
    15   1     0.11  -0.08  -0.16    -0.01   0.00  -0.01    -0.01   0.00   0.00
    16   1    -0.16   0.19  -0.10    -0.01   0.01  -0.01     0.01  -0.01   0.00
    17   8    -0.09   0.03  -0.03     0.00   0.00   0.00     0.00   0.00   0.00
    18   8     0.01  -0.11   0.03     0.00  -0.01   0.00     0.00   0.00   0.00
    19   1     0.13  -0.05  -0.03     0.00  -0.01   0.00     0.00   0.00   0.00
    20   6     0.00   0.00   0.00     0.01   0.01   0.01     0.03   0.04   0.10
    21   6     0.00   0.00   0.00    -0.01   0.04   0.00    -0.07   0.10   0.05
    22   6     0.00   0.00   0.00     0.03   0.00   0.01     0.00  -0.01   0.01
    23   1     0.00   0.00   0.00    -0.01  -0.03   0.02    -0.02  -0.09  -0.02
    24   1     0.00   0.00   0.00     0.04  -0.04   0.02    -0.03  -0.08  -0.01
    25   1    -0.01   0.00   0.00     0.09   0.01   0.01     0.16   0.02   0.02
    26   6     0.00   0.00   0.00    -0.04   0.00   0.00    -0.01   0.02  -0.08
    27   1     0.00   0.00   0.00    -0.01   0.04   0.00    -0.08   0.09   0.06
    28   1     0.01   0.01   0.00    -0.10  -0.15  -0.05     0.14  -0.05   0.00
    29   1     0.01   0.00  -0.01    -0.07   0.00   0.11     0.06  -0.05  -0.16
    30   1     0.00   0.00   0.01     0.02   0.04  -0.10    -0.10   0.02  -0.23
    31   1     0.00   0.00   0.00     0.02   0.02   0.00     0.13   0.14   0.07
    32  29     0.01   0.00   0.00     0.01   0.00  -0.01    -0.01   0.00   0.00
    33  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   8     0.00   0.00   0.00     0.00   0.00   0.01     0.01  -0.03  -0.02
    35   8     0.01   0.00   0.00    -0.07   0.01  -0.06     0.03   0.00   0.02
    36   1    -0.05   0.00  -0.05     0.40   0.02   0.38    -0.16  -0.01  -0.16
    37   1    -0.05   0.00  -0.04     0.62   0.02   0.43    -0.25  -0.01  -0.16
    38   1     0.00   0.01   0.00    -0.05   0.04   0.03    -0.33   0.21   0.11
    39   1     0.00   0.01   0.02     0.00   0.02   0.04    -0.08   0.13   0.25
    40   7     0.00   0.00   0.00     0.01   0.02   0.00     0.07   0.13   0.04
    41   6     0.00   0.00   0.00     0.01  -0.02   0.00     0.06  -0.10   0.05
    42   8     0.00   0.00   0.00    -0.03  -0.03  -0.01    -0.12  -0.13  -0.05
    43   8     0.00   0.00   0.00     0.01  -0.02   0.00     0.06  -0.06  -0.05
    44   1    -0.01  -0.01   0.00     0.02   0.02   0.00     0.10   0.13  -0.01
    45   1     0.00   0.00  -0.01     0.02   0.01  -0.01     0.12   0.07  -0.06
    46   1     0.00   0.00   0.00     0.01   0.04   0.01     0.05   0.28   0.06
    47   1     0.01   0.00   0.00    -0.06   0.01   0.00    -0.28   0.13  -0.19
                     43                     44                     45
                      A                      A                      A
 Frequencies --    500.8097               523.8488               566.9125
 Red. masses --      1.2324                 1.6729                 4.0371
 Frc consts  --      0.1821                 0.2705                 0.7645
 IR Inten    --    182.1533                28.4971                25.0414
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00    -0.02  -0.06  -0.03    -0.05  -0.13  -0.06
     2   6     0.00   0.00   0.00    -0.03  -0.02  -0.04    -0.04  -0.04  -0.11
     3   1     0.00   0.00   0.00     0.00  -0.04  -0.01    -0.01  -0.10  -0.03
     4   1     0.00   0.00   0.00    -0.03  -0.08  -0.04    -0.06  -0.15  -0.08
     5   1     0.00   0.00   0.00    -0.01  -0.08  -0.03    -0.02  -0.16  -0.08
     6   6     0.00   0.00   0.00    -0.02   0.01  -0.01    -0.01   0.05   0.01
     7   1     0.00   0.00   0.00    -0.01   0.04   0.01     0.01   0.06   0.04
     8   1     0.01   0.00   0.00     0.06  -0.02   0.03     0.09  -0.02   0.13
     9   1    -0.01   0.00   0.00    -0.04   0.06  -0.01    -0.06   0.24   0.02
    10   6     0.00   0.00   0.00     0.02   0.02  -0.02     0.06   0.16  -0.04
    11   1     0.00   0.00  -0.01    -0.06  -0.03  -0.08    -0.09  -0.07  -0.19
    12   6    -0.01   0.00   0.00    -0.01   0.01  -0.01    -0.06  -0.01   0.09
    13   7     0.01  -0.01   0.02     0.06  -0.02   0.19     0.04   0.29   0.03
    14   1     0.00   0.00   0.00     0.01   0.03  -0.04     0.02   0.26  -0.11
    15   1     0.08  -0.03  -0.03     0.65  -0.26  -0.23    -0.16   0.42   0.23
    16   1    -0.05   0.04  -0.01    -0.45   0.35  -0.06     0.10   0.06   0.15
    17   8     0.00   0.01  -0.01    -0.01   0.04   0.01    -0.06  -0.17   0.02
    18   8     0.00   0.00   0.00     0.01   0.00   0.00     0.06  -0.16   0.05
    19   1     0.00   0.01   0.00     0.04   0.03   0.04     0.27  -0.11  -0.28
    20   6     0.00   0.03   0.02     0.00   0.00   0.00     0.00   0.00   0.00
    21   6    -0.02   0.02   0.02     0.00   0.00   0.00     0.00   0.00   0.00
    22   6    -0.01   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    23   1    -0.01  -0.01   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    24   1    -0.02  -0.04  -0.01     0.00   0.00   0.00     0.00   0.00   0.00
    25   1     0.02   0.00  -0.02     0.00   0.00   0.00     0.00   0.00   0.00
    26   6     0.00   0.00  -0.01     0.00   0.00   0.00     0.00   0.00   0.00
    27   1    -0.03   0.01   0.04     0.00   0.00  -0.01     0.00   0.00   0.00
    28   1     0.04  -0.01   0.02    -0.01   0.00   0.00     0.00   0.00   0.00
    29   1     0.01  -0.01  -0.03     0.00   0.00   0.01     0.00   0.00   0.00
    30   1    -0.01   0.01  -0.04     0.00   0.00   0.00     0.00   0.00   0.00
    31   1     0.02   0.08   0.04     0.00  -0.01  -0.01     0.00   0.00   0.00
    32  29     0.00  -0.01   0.00     0.00   0.00  -0.01     0.01   0.01   0.00
    33  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   8    -0.02   0.06   0.02    -0.01  -0.01  -0.02     0.00   0.00   0.01
    35   8     0.00   0.00  -0.01     0.00   0.00   0.00     0.00  -0.01  -0.02
    36   1     0.00   0.00   0.01    -0.01  -0.01  -0.02     0.02   0.01   0.02
    37   1     0.00   0.00  -0.02     0.04   0.00   0.04     0.00   0.00  -0.05
    38   1     0.59  -0.39  -0.16    -0.10   0.06   0.02     0.05  -0.02  -0.02
    39   1     0.13  -0.24  -0.48    -0.04   0.04   0.05     0.00   0.00   0.01
    40   7    -0.02   0.04   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    41   6     0.03  -0.03   0.01     0.00   0.00   0.00     0.00   0.00   0.00
    42   8    -0.03  -0.04  -0.01     0.00   0.00   0.00     0.00   0.00   0.00
    43   8     0.03  -0.01  -0.02     0.00   0.00   0.00     0.00   0.00   0.00
    44   1     0.10   0.14  -0.10    -0.01  -0.02   0.01     0.00   0.00  -0.01
    45   1     0.04  -0.05   0.19     0.00   0.01  -0.03     0.00   0.00   0.01
    46   1    -0.18   0.00  -0.06     0.02   0.01   0.01    -0.01   0.00   0.00
    47   1    -0.08   0.03  -0.04     0.01   0.00   0.00     0.00   0.00  -0.01
                     46                     47                     48
                      A                      A                      A
 Frequencies --    572.0679               609.8160               616.9821
 Red. masses --      1.8612                 1.8365                 1.1517
 Frc consts  --      0.3589                 0.4024                 0.2583
 IR Inten    --     98.0573                69.2211                51.4182
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     2   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.01
     3   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00  -0.01
     4   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00  -0.01   0.00
     5   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.01   0.00
     6   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     7   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     8   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     9   1     0.00   0.00   0.00     0.00   0.00   0.00     0.01  -0.01   0.00
    10   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    11   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.01
    12   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00  -0.01
    13   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    14   1     0.00   0.00   0.00     0.00   0.00   0.00     0.01   0.00   0.01
    15   1     0.00   0.00   0.00     0.00   0.00   0.00     0.01  -0.01  -0.01
    16   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.02   0.01   0.00
    17   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00  -0.01
    18   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    19   1     0.00   0.00   0.00     0.00   0.00   0.00     0.01   0.03   0.07
    20   6     0.03  -0.08   0.07     0.05   0.07  -0.05     0.00   0.00   0.00
    21   6    -0.01   0.08   0.01     0.08  -0.11  -0.13     0.00   0.00   0.00
    22   6     0.07   0.03   0.00    -0.01  -0.01   0.01     0.00   0.00   0.00
    23   1     0.04  -0.03  -0.01    -0.07   0.04   0.08     0.00   0.00   0.00
    24   1     0.05  -0.08  -0.01     0.14   0.18   0.10     0.00   0.00   0.00
    25   1     0.20   0.06  -0.02    -0.24  -0.06   0.07     0.00   0.00   0.00
    26   6    -0.03   0.02  -0.06     0.00  -0.01   0.01     0.00   0.00   0.00
    27   1     0.02   0.11  -0.06     0.05  -0.14  -0.06     0.00   0.00   0.00
    28   1     0.02  -0.07  -0.04    -0.17   0.16  -0.08     0.01   0.01   0.00
    29   1     0.01  -0.04  -0.04    -0.06   0.06   0.08     0.01  -0.01   0.00
    30   1    -0.08   0.04  -0.19     0.08  -0.05   0.25    -0.01   0.00   0.00
    31   1     0.08  -0.07   0.03     0.09   0.13  -0.04     0.00  -0.01   0.00
    32  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.01   0.00
    33  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.01
    34   8     0.00   0.01   0.00     0.00   0.00   0.00     0.01   0.02  -0.01
    35   8     0.00   0.00   0.00     0.00   0.00   0.00    -0.03  -0.08   0.02
    36   1    -0.01  -0.01  -0.02     0.01   0.00   0.00     0.14   0.31   0.59
    37   1    -0.01   0.00   0.00     0.02   0.00   0.02    -0.02   0.11  -0.63
    38   1     0.04  -0.03   0.01    -0.01   0.01   0.01    -0.12   0.00   0.25
    39   1     0.00  -0.02  -0.05     0.00   0.00   0.00    -0.02  -0.08  -0.15
    40   7     0.00  -0.10  -0.07    -0.03   0.07   0.05     0.00   0.00   0.00
    41   6    -0.04  -0.01   0.12     0.04   0.02   0.04     0.00   0.00   0.00
    42   8     0.03   0.05   0.05    -0.05   0.00   0.05     0.00   0.00   0.00
    43   8    -0.07   0.01   0.00    -0.02  -0.08  -0.02     0.00   0.00   0.00
    44   1     0.05  -0.16  -0.21    -0.09   0.05   0.14    -0.01  -0.01   0.01
    45   1    -0.02  -0.07  -0.07    -0.09   0.14   0.14     0.00   0.01  -0.02
    46   1    -0.10   0.03  -0.08     0.01  -0.11   0.04     0.02   0.01   0.01
    47   1     0.02   0.23  -0.79    -0.20   0.35  -0.58     0.00   0.00  -0.02
                     49                     50                     51
                      A                      A                      A
 Frequencies --    625.9360               648.1823               657.7026
 Red. masses --      1.2391                 1.2019                 2.1846
 Frc consts  --      0.2860                 0.2975                 0.5568
 IR Inten    --    139.8994               133.4093                70.7838
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     2   6    -0.01  -0.01   0.05     0.00   0.00   0.00     0.00   0.00   0.00
     3   1     0.00  -0.01  -0.05     0.00   0.00   0.00     0.00   0.00   0.00
     4   1    -0.02  -0.05  -0.04     0.00   0.00   0.00     0.00   0.00   0.00
     5   1     0.02   0.08  -0.01     0.00   0.00   0.00     0.00   0.00   0.00
     6   6     0.02  -0.03   0.01     0.00   0.00   0.00     0.00   0.00   0.00
     7   1     0.00   0.00  -0.01     0.00   0.00   0.00     0.00   0.00   0.00
     8   1     0.03  -0.02  -0.01     0.00   0.00   0.00     0.00   0.00   0.00
     9   1     0.05  -0.05   0.01     0.00   0.00   0.00     0.00   0.00   0.00
    10   6     0.01   0.02   0.00    -0.01   0.01   0.00     0.00   0.00   0.00
    11   1     0.00  -0.02   0.05     0.00   0.00   0.00     0.00   0.00   0.00
    12   6    -0.02  -0.02  -0.07    -0.01   0.00   0.00     0.00   0.00   0.00
    13   7     0.01   0.06   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    14   1     0.05   0.01   0.05    -0.01   0.01   0.00     0.00   0.00   0.00
    15   1    -0.03   0.06   0.02     0.00   0.01   0.01     0.00   0.00   0.00
    16   1     0.01   0.03   0.02     0.02  -0.01   0.00     0.01   0.00   0.00
    17   8    -0.02  -0.01   0.00     0.00  -0.01   0.00     0.00  -0.01   0.00
    18   8     0.00  -0.04  -0.05     0.00   0.00   0.00     0.00   0.00   0.00
    19   1     0.08   0.32   0.91     0.02   0.02   0.04     0.01   0.01   0.01
    20   6     0.00   0.00   0.00     0.04  -0.01   0.02    -0.14   0.02  -0.09
    21   6     0.00   0.00   0.00     0.01  -0.01  -0.02    -0.01   0.01   0.04
    22   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    23   1     0.00   0.00   0.00    -0.01   0.00   0.01     0.05   0.01  -0.04
    24   1     0.00   0.00   0.00     0.03   0.02   0.02    -0.08  -0.04  -0.05
    25   1     0.00   0.00   0.00    -0.01   0.00   0.01     0.03   0.01  -0.03
    26   6     0.00   0.00   0.00    -0.01   0.01  -0.01     0.02  -0.02   0.04
    27   1     0.00   0.00   0.00     0.01   0.00  -0.03     0.00   0.00   0.07
    28   1     0.00   0.00   0.00    -0.01   0.01  -0.02     0.00  -0.02   0.03
    29   1     0.00   0.00   0.00    -0.01   0.01  -0.01     0.02  -0.02   0.07
    30   1     0.00   0.00   0.00     0.00   0.01  -0.01     0.01  -0.02   0.05
    31   1     0.00   0.00   0.00     0.05  -0.01   0.01    -0.20  -0.04  -0.07
    32  29     0.00   0.00   0.00    -0.01  -0.02   0.00     0.00  -0.01   0.00
    33  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   8     0.00  -0.01   0.00     0.03   0.07  -0.01     0.01   0.03  -0.01
    35   8     0.00   0.01   0.00     0.01   0.03  -0.01     0.00   0.02   0.00
    36   1    -0.01  -0.02  -0.04    -0.05  -0.09  -0.19    -0.02  -0.06  -0.10
    37   1     0.00  -0.01   0.05     0.00  -0.03   0.19     0.02  -0.02   0.12
    38   1     0.03   0.00  -0.06    -0.29  -0.02   0.69    -0.17   0.01   0.33
    39   1     0.00   0.02   0.04    -0.04  -0.24  -0.46    -0.02  -0.10  -0.20
    40   7     0.00   0.00   0.00     0.01  -0.01   0.00     0.01   0.04   0.02
    41   6     0.00   0.00   0.00     0.01   0.01   0.03    -0.05  -0.04  -0.12
    42   8     0.00   0.00   0.00    -0.02   0.03  -0.01     0.07  -0.12   0.03
    43   8     0.00   0.00   0.00    -0.01  -0.02  -0.02     0.05   0.10   0.08
    44   1     0.00   0.00   0.00    -0.02  -0.07  -0.01     0.01   0.18   0.16
    45   1     0.00   0.00   0.01    -0.03   0.04  -0.04     0.12  -0.09  -0.06
    46   1     0.00   0.00   0.00     0.00   0.03   0.01     0.13   0.03   0.06
    47   1     0.00   0.00   0.00    -0.01  -0.02   0.21     0.10  -0.03  -0.70
                     52                     53                     54
                      A                      A                      A
 Frequencies --    731.5270               741.9031               763.8141
 Red. masses --      4.4285                 3.5816                 3.5117
 Frc consts  --      1.3963                 1.1615                 1.2071
 IR Inten    --    108.1686                40.7752                98.3567
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.01   0.00   0.01     0.00   0.00   0.00    -0.01  -0.06  -0.04
     2   6    -0.02   0.00   0.06     0.00   0.00   0.00     0.06   0.01  -0.15
     3   1     0.03   0.02  -0.03     0.00   0.00   0.00    -0.06  -0.08   0.10
     4   1    -0.04  -0.10  -0.07     0.00   0.00   0.00     0.06   0.13   0.13
     5   1     0.07   0.06  -0.02     0.00   0.00   0.00    -0.16  -0.28  -0.01
     6   6    -0.01   0.01   0.00     0.00   0.00   0.00    -0.07   0.09  -0.05
     7   1    -0.09   0.10  -0.10     0.00   0.00   0.00     0.02  -0.03   0.06
     8   1    -0.01   0.03  -0.07     0.00   0.00   0.00    -0.12   0.10   0.03
     9   1     0.12  -0.08  -0.04     0.00   0.00   0.00    -0.22   0.20  -0.01
    10   6     0.22  -0.09  -0.05     0.00   0.00   0.00    -0.01  -0.03   0.12
    11   1    -0.11   0.00  -0.08     0.00   0.00   0.00     0.09   0.04  -0.08
    12   6     0.02  -0.20  -0.09     0.00   0.00   0.00     0.07   0.01   0.31
    13   7     0.04   0.16   0.01     0.00   0.00   0.00     0.01  -0.01   0.00
    14   1     0.27  -0.15   0.03     0.00   0.00   0.00    -0.10   0.09  -0.02
    15   1    -0.24   0.12   0.04     0.00   0.00   0.00    -0.11  -0.07  -0.03
    16   1    -0.15   0.09   0.02     0.00   0.00   0.00     0.13   0.06  -0.02
    17   8     0.03   0.26  -0.04     0.00   0.00   0.00     0.10   0.06  -0.11
    18   8    -0.16  -0.12   0.10     0.00   0.00   0.00    -0.08  -0.06  -0.09
    19   1    -0.49  -0.41  -0.11     0.01   0.00  -0.01    -0.33  -0.03   0.57
    20   6     0.00   0.00   0.00    -0.05  -0.06   0.08     0.00   0.00   0.00
    21   6     0.00   0.00   0.00     0.08  -0.09  -0.13     0.00   0.00   0.00
    22   6     0.00   0.00   0.00     0.11   0.04   0.00     0.00   0.00   0.00
    23   1     0.00   0.00   0.00     0.06   0.08   0.06     0.00   0.00   0.00
    24   1     0.00   0.00   0.00     0.25   0.20   0.08     0.00   0.00   0.00
    25   1     0.00   0.00   0.00    -0.06   0.00   0.05     0.00   0.00   0.00
    26   6     0.00   0.00   0.00    -0.04   0.03  -0.09     0.00   0.00   0.00
    27   1     0.00   0.00   0.00     0.09  -0.08  -0.13     0.00   0.00   0.00
    28   1     0.00   0.00   0.00    -0.22   0.17  -0.19     0.00   0.00   0.00
    29   1     0.00   0.00   0.00    -0.10   0.08   0.00     0.00   0.00   0.00
    30   1     0.00   0.00   0.00     0.01  -0.01   0.12     0.00   0.00   0.00
    31   1     0.00   0.00   0.00     0.03   0.09   0.12     0.00   0.00   0.00
    32  29     0.00  -0.01   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    33  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   8     0.00   0.01  -0.01     0.00   0.00   0.00     0.00   0.00   0.00
    35   8     0.00   0.01   0.01     0.00   0.00   0.00     0.00   0.00   0.01
    36   1     0.00  -0.02  -0.02     0.00   0.01   0.02    -0.01   0.01   0.02
    37   1     0.00   0.00   0.05     0.01   0.00  -0.01     0.00   0.00  -0.01
    38   1    -0.02  -0.01   0.05     0.05  -0.02  -0.06     0.01  -0.01   0.00
    39   1     0.00  -0.02  -0.05     0.00   0.01   0.01    -0.01   0.00  -0.01
    40   7     0.00   0.00   0.00    -0.04   0.10   0.07     0.00   0.00   0.00
    41   6     0.00   0.00   0.00    -0.11  -0.16   0.19     0.00   0.00   0.00
    42   8     0.00   0.00   0.00     0.07  -0.08  -0.11     0.00   0.00   0.00
    43   8     0.00   0.00   0.00    -0.06   0.16  -0.01     0.00   0.00   0.00
    44   1     0.00   0.00   0.00     0.01   0.15   0.04     0.00   0.00   0.00
    45   1     0.00   0.00   0.00     0.03   0.03   0.04     0.00   0.00   0.00
    46   1     0.00   0.00   0.00    -0.04   0.19   0.08     0.00   0.00   0.00
    47   1     0.00   0.00   0.00     0.31  -0.52   0.13     0.00   0.00   0.00
                     55                     56                     57
                      A                      A                      A
 Frequencies --    854.1493               883.6605               899.8825
 Red. masses --      3.1999                 2.4929                 2.5604
 Frc consts  --      1.3755                 1.1469                 1.2216
 IR Inten    --     25.0241                 5.4949                27.6570
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00     0.02   0.12   0.06     0.00   0.00   0.00
     2   6     0.00   0.00   0.00    -0.10  -0.03   0.04     0.00   0.00   0.00
     3   1     0.00   0.00   0.00     0.19   0.26  -0.01     0.00   0.00   0.00
     4   1     0.00   0.00   0.00    -0.03  -0.14  -0.10     0.00   0.00   0.00
     5   1     0.00   0.00   0.00     0.19   0.23   0.00     0.00   0.00   0.00
     6   6     0.00   0.00   0.00     0.02  -0.08   0.05     0.00   0.00   0.00
     7   1     0.00   0.00   0.00    -0.14   0.19  -0.14     0.00   0.00   0.00
     8   1     0.00   0.00   0.00     0.20  -0.12  -0.07     0.00   0.00   0.00
     9   1     0.00   0.00   0.00     0.29  -0.19  -0.02     0.00   0.00   0.00
    10   6     0.00   0.00   0.00     0.08  -0.02  -0.17     0.00   0.00   0.00
    11   1     0.00   0.00   0.00    -0.28  -0.02  -0.22     0.00   0.00   0.00
    12   6     0.00   0.00   0.00     0.00   0.07   0.22     0.00   0.00   0.00
    13   7     0.00   0.00   0.00    -0.02  -0.03   0.00     0.00   0.00   0.00
    14   1     0.00   0.00   0.00    -0.02   0.10  -0.31     0.00   0.00   0.00
    15   1     0.00   0.00   0.00     0.05   0.07   0.09     0.00   0.00   0.00
    16   1     0.00   0.00   0.00    -0.31  -0.19   0.03     0.00   0.00   0.00
    17   8     0.00   0.00   0.00    -0.01  -0.01  -0.06     0.00   0.00   0.00
    18   8     0.00   0.00   0.00     0.00  -0.02  -0.05     0.00   0.00   0.00
    19   1     0.00   0.00   0.00     0.03   0.04   0.06     0.00   0.00   0.00
    20   6    -0.03   0.10  -0.18     0.00   0.00   0.00     0.23  -0.01   0.01
    21   6    -0.03   0.10  -0.01     0.00   0.00   0.00     0.02   0.08  -0.03
    22   6    -0.09  -0.01  -0.01     0.00   0.00   0.00    -0.11  -0.04  -0.04
    23   1    -0.11  -0.15  -0.06     0.00   0.00   0.00    -0.29  -0.18   0.02
    24   1    -0.16  -0.19  -0.05     0.00   0.00   0.00     0.04  -0.03   0.05
    25   1     0.14   0.03  -0.02     0.00   0.00   0.00    -0.07  -0.06   0.06
    26   6     0.13  -0.06   0.14     0.00   0.00   0.00     0.05  -0.01   0.07
    27   1     0.04   0.11   0.04     0.00   0.00   0.00     0.00   0.11  -0.15
    28   1     0.04  -0.07   0.09     0.00   0.00   0.00     0.11  -0.14   0.09
    29   1     0.18  -0.18   0.28     0.00   0.00   0.00     0.14  -0.14   0.09
    30   1     0.03  -0.08   0.12     0.00   0.00   0.00    -0.05   0.01  -0.12
    31   1     0.28   0.30  -0.35     0.00   0.00   0.00     0.22  -0.04   0.00
    32  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    33  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    35   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    36   1     0.00  -0.01   0.00     0.00   0.00   0.00     0.00  -0.01   0.00
    37   1    -0.01   0.00  -0.01     0.01   0.00   0.00     0.00   0.00   0.00
    38   1    -0.05   0.02   0.04     0.00   0.00   0.01     0.02  -0.01  -0.02
    39   1     0.00   0.00   0.00    -0.01   0.00   0.00     0.00   0.00   0.00
    40   7     0.02  -0.04  -0.05     0.00   0.00   0.00     0.03   0.07   0.03
    41   6     0.01  -0.10   0.26     0.00   0.00   0.00    -0.11   0.00  -0.10
    42   8     0.00   0.01  -0.06     0.00   0.00   0.00     0.02  -0.08  -0.01
    43   8    -0.03   0.04  -0.06     0.00   0.00   0.00    -0.10   0.04   0.05
    44   1    -0.04   0.10   0.18     0.00   0.00   0.00    -0.07  -0.24  -0.13
    45   1     0.04  -0.08   0.07     0.00   0.00   0.00    -0.26   0.43   0.19
    46   1     0.14  -0.32  -0.06     0.00   0.00   0.00    -0.16  -0.03  -0.05
    47   1     0.04  -0.08   0.07     0.00   0.00   0.00     0.18  -0.31  -0.14
                     58                     59                     60
                      A                      A                      A
 Frequencies --    920.5303               968.2001               975.6297
 Red. masses --      2.5710                 1.4580                 1.2816
 Frc consts  --      1.2836                 0.8052                 0.7187
 IR Inten    --     15.8054                 7.1643                 7.0497
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.01  -0.09  -0.01     0.04   0.05  -0.06     0.00   0.00   0.00
     2   6     0.11  -0.01   0.06    -0.07   0.00  -0.07     0.00   0.00   0.00
     3   1    -0.15  -0.22  -0.07    -0.08  -0.04   0.16     0.00   0.00   0.00
     4   1    -0.04   0.01  -0.02     0.15   0.38   0.21     0.00   0.00   0.00
     5   1    -0.04   0.02   0.00    -0.21  -0.24   0.02     0.00   0.00   0.00
     6   6    -0.07   0.13   0.01    -0.01  -0.10   0.02     0.00   0.00   0.00
     7   1    -0.14   0.07  -0.13    -0.13   0.31  -0.07     0.00   0.00   0.00
     8   1    -0.30   0.28  -0.18     0.39  -0.25   0.00     0.00   0.00   0.00
     9   1     0.06  -0.13  -0.03     0.19   0.05  -0.03     0.00   0.00   0.00
    10   6     0.20  -0.12   0.02     0.03  -0.06   0.08     0.00   0.00   0.00
    11   1     0.06   0.03  -0.01    -0.10   0.36  -0.03     0.00   0.00   0.00
    12   6    -0.07   0.08   0.04    -0.02   0.01  -0.02     0.00   0.00   0.00
    13   7     0.01  -0.03   0.00     0.03   0.02   0.01     0.00   0.00   0.00
    14   1     0.15  -0.15  -0.05     0.08  -0.10   0.15     0.00   0.00   0.00
    15   1    -0.44  -0.16  -0.02    -0.19  -0.05  -0.01     0.00   0.00   0.00
    16   1    -0.30   0.02  -0.06    -0.01   0.10  -0.03     0.00   0.00   0.00
    17   8    -0.12  -0.02  -0.01    -0.03   0.00   0.00     0.00   0.00   0.00
    18   8     0.04   0.05  -0.03     0.01   0.02   0.00     0.00   0.00   0.00
    19   1     0.31   0.23  -0.06     0.08   0.07  -0.02     0.00   0.00   0.00
    20   6     0.00   0.00   0.00     0.00   0.00   0.00    -0.02  -0.05   0.03
    21   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.02  -0.06
    22   6     0.00   0.00   0.00     0.00   0.00   0.00    -0.05   0.07  -0.04
    23   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.36  -0.39  -0.05
    24   1     0.00   0.00   0.00     0.00   0.00   0.00     0.11  -0.19   0.06
    25   1     0.00   0.00   0.00     0.00   0.00   0.00     0.43   0.10   0.13
    26   6     0.00   0.00   0.00     0.00   0.00   0.00     0.02  -0.07   0.01
    27   1     0.00   0.00   0.00     0.00   0.00   0.00     0.35   0.07   0.07
    28   1     0.00   0.00   0.00     0.00   0.00   0.00     0.02   0.15   0.03
    29   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.13   0.19  -0.09
    30   1     0.00   0.00   0.00     0.00   0.00   0.00     0.26  -0.07   0.29
    31   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.04  -0.07   0.03
    32  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    33  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    35   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    36   1     0.00   0.00  -0.01     0.00   0.00   0.00     0.00   0.00   0.00
    37   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    38   1     0.00   0.00   0.01     0.00   0.00   0.00     0.01  -0.01  -0.01
    39   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    40   7     0.00   0.00   0.00     0.00   0.00   0.00    -0.02   0.01   0.02
    41   6     0.00   0.00   0.00     0.00   0.00   0.00     0.01   0.01  -0.02
    42   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.01   0.01
    43   8     0.00   0.00   0.00     0.00   0.00   0.00     0.01  -0.01   0.00
    44   1     0.00   0.00   0.00     0.00   0.00   0.00     0.04   0.03  -0.05
    45   1     0.00   0.00   0.00     0.00   0.00   0.00     0.04  -0.06  -0.07
    46   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.03   0.17   0.04
    47   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.02   0.04   0.02
                     61                     62                     63
                      A                      A                      A
 Frequencies --    978.1200               984.2144              1010.4713
 Red. masses --      1.7397                 1.4556                 1.4125
 Frc consts  --      0.9806                 0.8307                 0.8498
 IR Inten    --      6.9150                12.5824                 0.6389
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00    -0.08   0.07  -0.01     0.00   0.00   0.00
     2   6     0.00   0.00   0.00    -0.06   0.03  -0.06     0.00   0.00   0.00
     3   1     0.00   0.00   0.00     0.35   0.45   0.18     0.00   0.00   0.00
     4   1     0.00   0.00   0.00     0.04  -0.30   0.00     0.00   0.00   0.00
     5   1     0.00   0.00   0.00     0.07  -0.33  -0.09     0.00   0.00   0.00
     6   6     0.00   0.00   0.00     0.09  -0.03  -0.01     0.00   0.00   0.00
     7   1     0.00   0.00   0.00     0.19  -0.34   0.08     0.00   0.00   0.00
     8   1     0.00   0.00   0.00    -0.18   0.07   0.03     0.00   0.00   0.00
     9   1     0.00   0.00   0.00    -0.09  -0.09   0.03     0.00   0.00   0.00
    10   6     0.00   0.00   0.00     0.04  -0.06   0.06     0.00   0.00   0.00
    11   1     0.00   0.00   0.00    -0.01  -0.23  -0.05     0.00   0.00   0.00
    12   6     0.00   0.00   0.00    -0.02   0.01   0.00     0.00   0.00   0.00
    13   7     0.00   0.00   0.00     0.04   0.01   0.01     0.00   0.00   0.00
    14   1     0.00   0.00   0.00     0.08  -0.07   0.13     0.00   0.00   0.00
    15   1     0.00   0.00   0.00    -0.26  -0.08  -0.01     0.00   0.00   0.00
    16   1     0.00   0.00   0.00    -0.07   0.09  -0.03     0.00   0.00   0.00
    17   8     0.00   0.00   0.00    -0.03   0.00   0.00     0.00   0.00   0.00
    18   8     0.00   0.00   0.00     0.01   0.02  -0.01     0.00   0.00   0.00
    19   1     0.00   0.00   0.00     0.07   0.06  -0.02     0.00   0.00   0.00
    20   6    -0.08  -0.08   0.05     0.00   0.00   0.00    -0.04  -0.01   0.00
    21   6     0.09   0.07  -0.08     0.00   0.00   0.00    -0.07   0.00  -0.06
    22   6    -0.08  -0.06  -0.03     0.00   0.00   0.00     0.08   0.03  -0.08
    23   1    -0.10  -0.03   0.00     0.00   0.00   0.00    -0.21  -0.03   0.12
    24   1    -0.04   0.02  -0.01     0.00   0.00   0.00     0.46   0.32   0.16
    25   1    -0.19  -0.08  -0.04     0.00   0.00   0.00    -0.12  -0.05   0.15
    26   6     0.10   0.05   0.02     0.00   0.00   0.00    -0.01  -0.03   0.11
    27   1    -0.02   0.10  -0.26     0.00   0.00   0.00    -0.28   0.00  -0.21
    28   1    -0.22  -0.06  -0.19     0.00   0.00   0.00     0.36  -0.26   0.32
    29   1     0.26  -0.34   0.43     0.00   0.00   0.00     0.07  -0.05  -0.16
    30   1    -0.25  -0.03  -0.11     0.00   0.00   0.00     0.03   0.06  -0.19
    31   1    -0.14  -0.15   0.06     0.00   0.00   0.00    -0.05  -0.02   0.01
    32  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    33  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    35   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    36   1     0.00  -0.01  -0.01     0.00   0.00   0.00     0.00   0.00   0.00
    37   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.01   0.00  -0.01
    38   1     0.02  -0.01  -0.02     0.00   0.00   0.00     0.00   0.00   0.00
    39   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    40   7    -0.04   0.01   0.04     0.00   0.00   0.00    -0.02   0.00   0.00
    41   6     0.03   0.01   0.00     0.00   0.00   0.00     0.01   0.00   0.01
    42   8     0.00   0.03   0.01     0.00   0.00   0.00     0.00   0.01   0.00
    43   8     0.03  -0.01  -0.01     0.00   0.00   0.00     0.01   0.00   0.00
    44   1     0.08   0.08  -0.09     0.00   0.00   0.00     0.01   0.07   0.03
    45   1     0.11  -0.16  -0.16     0.00   0.00   0.00     0.06  -0.09  -0.05
    46   1    -0.04   0.33   0.10     0.00   0.00   0.00     0.04   0.05   0.03
    47   1    -0.05   0.11   0.05     0.00   0.00   0.00    -0.02   0.04   0.01
                     64                     65                     66
                      A                      A                      A
 Frequencies --   1013.4622              1048.7567              1072.9712
 Red. masses --      1.5347                 2.2621                 1.5870
 Frc consts  --      0.9288                 1.4659                 1.0765
 IR Inten    --      4.4065                15.1398               250.5523
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.06   0.07   0.08     0.00   0.00   0.00    -0.02   0.01   0.01
     2   6    -0.02  -0.10  -0.03     0.00   0.00   0.00     0.01   0.01  -0.04
     3   1     0.00   0.01  -0.15     0.00   0.00   0.00     0.05   0.06  -0.02
     4   1    -0.06   0.01  -0.10     0.00   0.00   0.00    -0.03  -0.10  -0.05
     5   1     0.17   0.42   0.06     0.00   0.00   0.00     0.06   0.02  -0.02
     6   6    -0.06   0.00  -0.11     0.00   0.00   0.00    -0.01  -0.01   0.00
     7   1     0.11   0.05   0.18     0.00   0.00   0.00    -0.03   0.04  -0.03
     8   1     0.19  -0.19   0.23     0.00   0.00   0.00     0.05  -0.03  -0.01
     9   1    -0.37   0.51  -0.03     0.00   0.00   0.00     0.03  -0.01  -0.01
    10   6     0.04  -0.03   0.04     0.00   0.00   0.00     0.14   0.00   0.06
    11   1     0.01  -0.28  -0.03     0.00   0.00   0.00    -0.10  -0.03  -0.21
    12   6    -0.01   0.00  -0.01     0.00   0.00   0.00    -0.01   0.01   0.00
    13   7     0.02   0.00   0.01     0.00   0.00   0.00    -0.15  -0.01   0.01
    14   1     0.06  -0.05   0.08     0.00   0.00   0.00     0.06  -0.22  -0.02
    15   1    -0.19  -0.06   0.00     0.00   0.00   0.00     0.47  -0.04  -0.16
    16   1    -0.06   0.05  -0.02     0.00   0.00   0.00     0.73   0.02   0.09
    17   8    -0.02   0.00   0.00     0.00   0.00   0.00    -0.04   0.01   0.00
    18   8     0.01   0.01   0.00     0.00   0.00   0.00    -0.01   0.00   0.00
    19   1     0.05   0.04  -0.01     0.00   0.00   0.00     0.10   0.07  -0.01
    20   6     0.00   0.00   0.00    -0.02   0.21   0.13     0.00   0.00   0.00
    21   6     0.00   0.00   0.00     0.02   0.05   0.01     0.00   0.00   0.00
    22   6     0.00   0.00   0.00    -0.01  -0.03  -0.08     0.00   0.00   0.00
    23   1     0.00   0.00   0.00    -0.25  -0.06   0.09     0.00   0.00   0.00
    24   1     0.00   0.00   0.00     0.30   0.25   0.12     0.00   0.00   0.00
    25   1     0.00   0.00   0.00    -0.21  -0.10   0.12     0.00   0.00   0.00
    26   6     0.00   0.00   0.00     0.04  -0.01  -0.04     0.00   0.00   0.00
    27   1     0.00   0.00   0.00    -0.18  -0.12   0.40     0.00   0.00   0.00
    28   1     0.00   0.00   0.00    -0.21   0.20  -0.17     0.00   0.00   0.00
    29   1     0.00   0.00   0.00    -0.02   0.02   0.15     0.00   0.00   0.00
    30   1     0.00   0.00   0.00     0.02  -0.07   0.20     0.00   0.00   0.00
    31   1     0.00   0.00   0.00     0.05   0.24   0.08     0.00   0.00   0.00
    32  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    33  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    35   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    36   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    37   1     0.00   0.00   0.00     0.00   0.00   0.01     0.00   0.00   0.00
    38   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    39   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    40   7     0.00   0.00   0.00     0.04  -0.15  -0.05     0.00   0.00   0.00
    41   6     0.00   0.00   0.00    -0.02   0.02  -0.04     0.00   0.00   0.00
    42   8     0.00   0.00   0.00     0.00  -0.06  -0.01     0.00   0.00   0.00
    43   8     0.00   0.00   0.00    -0.03   0.02   0.02     0.00   0.00   0.00
    44   1     0.00   0.00   0.00     0.09  -0.16  -0.14     0.00   0.00   0.00
    45   1     0.00   0.00   0.00     0.08  -0.19  -0.16     0.00   0.00   0.00
    46   1     0.00   0.00   0.00     0.02   0.04  -0.02     0.00   0.00   0.00
    47   1     0.00   0.00   0.00     0.01  -0.07  -0.02     0.00   0.00   0.00
                     67                     68                     69
                      A                      A                      A
 Frequencies --   1114.5103              1122.2564              1140.4141
 Red. masses --      1.3423                 2.4315                 1.4541
 Frc consts  --      0.9824                 1.8043                 1.1142
 IR Inten    --     14.5265                21.9026                55.3795
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00    -0.02  -0.05  -0.03     0.03   0.04  -0.07
     2   6     0.00   0.00   0.00    -0.03   0.10   0.02    -0.04  -0.07   0.09
     3   1     0.00   0.00   0.00    -0.06  -0.08   0.00    -0.01   0.02   0.17
     4   1     0.00   0.00   0.00    -0.01  -0.01   0.00     0.16   0.23   0.19
     5   1     0.00   0.00   0.00    -0.07  -0.08  -0.01    -0.17  -0.24   0.00
     6   6     0.00   0.00   0.00     0.04  -0.05  -0.05     0.00   0.03  -0.05
     7   1     0.00   0.00   0.00     0.16  -0.10   0.13     0.10  -0.13   0.08
     8   1     0.00   0.00   0.00     0.10  -0.12   0.13    -0.09   0.03   0.10
     9   1     0.00   0.00   0.00    -0.13   0.17   0.00    -0.20   0.07   0.00
    10   6     0.00   0.00   0.00     0.16   0.20   0.03     0.03  -0.06  -0.07
    11   1     0.00   0.00   0.00    -0.02   0.19   0.05     0.16  -0.11   0.37
    12   6     0.00   0.00   0.00     0.00   0.00  -0.01     0.00   0.01   0.04
    13   7     0.00   0.00   0.00    -0.11  -0.14  -0.03    -0.03   0.04  -0.02
    14   1     0.00   0.00   0.00     0.35   0.43   0.27     0.24  -0.08   0.23
    15   1     0.00   0.00   0.00    -0.16  -0.08   0.06     0.45   0.25   0.08
    16   1     0.00   0.00   0.00    -0.43  -0.27  -0.02    -0.06  -0.23   0.09
    17   8     0.00   0.00   0.00     0.02   0.01   0.00    -0.03   0.00  -0.01
    18   8     0.00   0.00   0.00    -0.02  -0.04   0.01     0.00   0.00  -0.01
    19   1     0.00   0.00   0.00     0.02  -0.01   0.00     0.05   0.03  -0.02
    20   6     0.02   0.01   0.05     0.00   0.00   0.00     0.00   0.00   0.00
    21   6     0.10  -0.02   0.03     0.00   0.00   0.00     0.00   0.00   0.00
    22   6    -0.06  -0.01  -0.03     0.00   0.00   0.00     0.00   0.00   0.00
    23   1    -0.17  -0.14  -0.01     0.00   0.00   0.00     0.00   0.00   0.00
    24   1     0.03  -0.07   0.03     0.00   0.00   0.00     0.00   0.00   0.00
    25   1     0.03  -0.01   0.04     0.00   0.00   0.00     0.00   0.00   0.00
    26   6    -0.05   0.05  -0.01     0.00   0.00   0.00     0.00   0.00   0.00
    27   1     0.24   0.06  -0.11     0.00   0.00   0.00     0.00   0.00   0.00
    28   1     0.08  -0.11   0.04     0.00   0.00   0.00     0.00   0.00   0.00
    29   1     0.02  -0.03  -0.09     0.00   0.00   0.00     0.00   0.00   0.00
    30   1    -0.10   0.09  -0.21     0.00   0.00   0.00     0.00   0.00   0.00
    31   1    -0.19   0.20   0.42     0.00   0.00   0.00     0.00   0.00   0.00
    32  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    33  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    35   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    36   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    37   1     0.00   0.00  -0.01     0.00   0.00   0.00     0.00   0.00   0.00
    38   1    -0.03   0.02   0.03     0.00   0.00   0.00     0.00   0.00   0.00
    39   1     0.00   0.01   0.01     0.00   0.00   0.00     0.00   0.00   0.00
    40   7    -0.02   0.00  -0.07     0.00   0.00   0.00     0.00   0.00   0.00
    41   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    42   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    43   8    -0.01   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    44   1    -0.10   0.28   0.35     0.00   0.00   0.00     0.00   0.00   0.00
    45   1     0.12  -0.18   0.11     0.00   0.00   0.00     0.00   0.00   0.00
    46   1     0.26  -0.39  -0.05     0.00   0.00   0.00     0.00   0.00   0.00
    47   1     0.01  -0.02  -0.01     0.00   0.00   0.00     0.00   0.00   0.00
                     70                     71                     72
                      A                      A                      A
 Frequencies --   1171.4046              1194.5092              1195.8309
 Red. masses --      1.4269                 2.2817                 2.2546
 Frc consts  --      1.1536                 1.9182                 1.8996
 IR Inten    --     70.2842                 5.6071                46.5164
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00    -0.01  -0.11   0.05     0.00   0.00   0.00
     2   6     0.00   0.00   0.00    -0.06   0.22   0.04     0.00   0.00   0.00
     3   1     0.00   0.00   0.00    -0.15  -0.24  -0.17     0.00   0.00   0.00
     4   1     0.00   0.00   0.00    -0.17  -0.11  -0.16     0.00   0.00   0.00
     5   1     0.00   0.00   0.00     0.01   0.21   0.05     0.00   0.00   0.00
     6   6     0.00   0.00   0.00     0.08  -0.07  -0.07     0.00   0.00   0.00
     7   1     0.00   0.00   0.00     0.26  -0.22   0.19     0.00   0.00   0.00
     8   1     0.00   0.00   0.00     0.09  -0.13   0.18     0.00   0.00   0.00
     9   1     0.00   0.00   0.00    -0.15   0.13   0.00     0.00   0.00   0.00
    10   6     0.00   0.00   0.00    -0.02  -0.12  -0.07     0.00   0.00   0.00
    11   1     0.00   0.00   0.00    -0.05   0.48   0.12     0.00   0.01   0.00
    12   6     0.00   0.00   0.00     0.00   0.01   0.08     0.00   0.00   0.00
    13   7     0.00   0.00   0.00     0.03   0.05   0.00     0.00   0.00   0.00
    14   1     0.00   0.00   0.00     0.03  -0.37   0.04     0.00  -0.01   0.00
    15   1     0.00   0.00   0.00     0.05   0.03  -0.02     0.00   0.00   0.00
    16   1     0.00   0.00   0.00     0.12   0.08   0.00     0.00   0.00   0.00
    17   8     0.00   0.00   0.00    -0.03   0.00  -0.01     0.00   0.00   0.00
    18   8     0.00   0.00   0.00     0.01   0.02  -0.02     0.00   0.00   0.00
    19   1     0.00   0.00   0.00     0.00   0.01  -0.02     0.00   0.00   0.00
    20   6     0.11  -0.05  -0.01     0.00   0.00   0.00     0.00  -0.07  -0.13
    21   6    -0.02   0.04   0.00     0.00   0.00   0.00     0.10   0.10   0.16
    22   6     0.01  -0.03   0.02     0.00   0.00   0.00    -0.01  -0.10  -0.09
    23   1     0.11   0.09   0.01     0.00   0.00   0.00    -0.23   0.01   0.13
    24   1    -0.06   0.04  -0.02     0.00   0.00   0.00     0.22   0.24   0.06
    25   1    -0.08  -0.02  -0.06     0.01   0.00   0.00    -0.41  -0.20   0.10
    26   6     0.00  -0.03   0.00     0.00   0.00   0.00    -0.06   0.00  -0.04
    27   1    -0.05   0.01   0.06     0.00   0.00  -0.01     0.22   0.04   0.45
    28   1     0.02   0.05   0.02     0.00   0.00   0.00     0.03   0.12   0.02
    29   1    -0.05   0.06  -0.03     0.00   0.00   0.00    -0.14   0.16  -0.15
    30   1     0.08  -0.03   0.09     0.00   0.00   0.00     0.06   0.04   0.00
    31   1     0.45   0.31  -0.07     0.00   0.00   0.00    -0.14  -0.25  -0.11
    32  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    33  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    35   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    36   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.01   0.00
    37   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    38   1    -0.01   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    39   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    40   7    -0.10  -0.01   0.01     0.00   0.00   0.00     0.00   0.04   0.02
    41   6    -0.02   0.00  -0.06     0.00   0.00   0.00     0.00  -0.07   0.05
    42   8    -0.02   0.03   0.02     0.00   0.00   0.00    -0.03   0.07   0.02
    43   8    -0.02  -0.01   0.01     0.00   0.00   0.00     0.03  -0.01  -0.02
    44   1     0.09   0.37   0.10     0.00   0.00   0.00     0.01  -0.02  -0.05
    45   1     0.26  -0.44  -0.20     0.00   0.00   0.00    -0.04   0.08  -0.01
    46   1     0.16   0.22   0.13     0.00   0.00   0.00    -0.04   0.11   0.02
    47   1     0.12  -0.17  -0.06     0.00   0.00   0.00     0.10  -0.11  -0.05
                     73                     74                     75
                      A                      A                      A
 Frequencies --   1207.2059              1233.9818              1254.9910
 Red. masses --      1.9061                 1.7831                 1.8549
 Frc consts  --      1.6367                 1.5998                 1.7213
 IR Inten    --     90.7592                18.7835               115.1650
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00    -0.12   0.01  -0.03     0.00   0.00   0.00
     2   6     0.00   0.00   0.00     0.16   0.04   0.10     0.00   0.00   0.00
     3   1     0.00   0.00   0.00     0.18   0.26   0.12     0.00   0.00   0.00
     4   1     0.00   0.00   0.00     0.02  -0.36   0.01     0.00   0.00   0.00
     5   1     0.00   0.00   0.00     0.06  -0.32  -0.10     0.00   0.00   0.00
     6   6     0.00   0.00   0.00    -0.10  -0.06  -0.04     0.00   0.00   0.00
     7   1     0.00   0.00   0.00    -0.09   0.34   0.07     0.00   0.00   0.00
     8   1     0.00   0.00   0.00     0.28  -0.23   0.09     0.00   0.00   0.00
     9   1     0.00   0.00   0.00    -0.02   0.32  -0.05     0.00   0.00   0.00
    10   6     0.00   0.00   0.00     0.01  -0.01  -0.02     0.00   0.00   0.00
    11   1     0.00   0.00   0.00     0.23   0.09   0.21     0.00   0.00   0.00
    12   6     0.00   0.00   0.00     0.00  -0.02   0.00     0.00   0.00   0.00
    13   7     0.00   0.00   0.00     0.00   0.01  -0.01     0.00   0.00   0.00
    14   1     0.00   0.00   0.00    -0.14  -0.01  -0.23     0.00   0.00   0.00
    15   1     0.00   0.00   0.00     0.02   0.02   0.00     0.00   0.00   0.00
    16   1     0.00   0.00   0.00    -0.01  -0.01   0.00     0.00   0.00   0.00
    17   8     0.00   0.00   0.00    -0.02   0.00   0.00     0.00   0.00   0.00
    18   8     0.00   0.00   0.00     0.03   0.02  -0.01     0.00   0.00   0.00
    19   1     0.00   0.00   0.00    -0.09  -0.05   0.02    -0.01   0.00   0.00
    20   6    -0.01   0.11  -0.03     0.00   0.00   0.00     0.01  -0.07   0.04
    21   6     0.14   0.01  -0.06     0.00   0.00   0.00    -0.03   0.15  -0.03
    22   6    -0.04  -0.05   0.05     0.00   0.00   0.00     0.03  -0.07   0.01
    23   1     0.12   0.02  -0.05     0.00   0.00   0.00     0.12   0.17   0.07
    24   1    -0.22  -0.10  -0.07     0.00   0.00   0.00    -0.07   0.13  -0.05
    25   1    -0.09  -0.02  -0.13     0.00   0.00   0.00    -0.26  -0.09  -0.09
    26   6    -0.10   0.00   0.05     0.00   0.00   0.00     0.01  -0.10  -0.02
    27   1     0.28   0.05  -0.07     0.00   0.00   0.00    -0.03   0.20  -0.17
    28   1     0.29  -0.13   0.27     0.00   0.00   0.00     0.02   0.19   0.02
    29   1    -0.06   0.07  -0.33     0.00   0.00   0.00    -0.14   0.14  -0.03
    30   1     0.10   0.13  -0.21     0.00   0.00   0.00     0.26  -0.09   0.28
    31   1    -0.04   0.03  -0.07     0.00   0.00   0.00    -0.13  -0.16   0.11
    32  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    33  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    35   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    36   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.01
    37   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.01
    38   1     0.02  -0.01  -0.01     0.00   0.00   0.00    -0.01   0.00   0.01
    39   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    40   7    -0.02  -0.06   0.06     0.00   0.00   0.00    -0.01   0.03  -0.05
    41   6     0.01   0.04   0.04     0.00   0.00   0.00     0.01   0.06   0.02
    42   8     0.03  -0.07  -0.03     0.00   0.00   0.00     0.07  -0.08  -0.03
    43   8    -0.04   0.02   0.01     0.00   0.00   0.00    -0.05   0.02   0.01
    44   1     0.15  -0.11  -0.25     0.00   0.00   0.00    -0.09   0.11   0.17
    45   1     0.04  -0.12  -0.22     0.00   0.00   0.00     0.01   0.00   0.12
    46   1    -0.11   0.37   0.11     0.00   0.00   0.00     0.10  -0.20  -0.05
    47   1    -0.11   0.13   0.05     0.00   0.00   0.00    -0.29   0.43   0.18
                     76                     77                     78
                      A                      A                      A
 Frequencies --   1266.2624              1270.5768              1291.4008
 Red. masses --      1.9911                 1.8933                 1.4511
 Frc consts  --      1.8811                 1.8008                 1.4258
 IR Inten    --    105.5758               243.9557                 0.9941
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00    -0.02   0.00   0.01    -0.03  -0.01   0.06
     2   6     0.00   0.00   0.00     0.03   0.01  -0.01     0.07   0.02  -0.13
     3   1     0.00   0.00   0.00     0.03   0.04   0.00     0.05   0.05  -0.15
     4   1     0.00   0.00   0.00    -0.02  -0.08  -0.02    -0.11  -0.16  -0.11
     5   1     0.00   0.00   0.00     0.03  -0.01  -0.01     0.16   0.12   0.00
     6   6     0.00   0.00   0.00    -0.02  -0.01   0.00    -0.03   0.00   0.05
     7   1     0.00   0.00   0.00    -0.03   0.06   0.00    -0.12   0.08  -0.09
     8   1     0.00   0.00   0.00     0.05  -0.03   0.00     0.09  -0.01  -0.12
     9   1     0.00   0.00   0.00     0.02   0.03  -0.01     0.15  -0.07   0.00
    10   6     0.00   0.00   0.00    -0.03   0.00  -0.01    -0.04  -0.04   0.05
    11   1     0.00   0.00   0.00     0.10   0.02   0.11     0.14   0.05  -0.01
    12   6     0.00   0.00   0.00     0.02   0.09  -0.02     0.00   0.00   0.01
    13   7     0.00   0.00   0.00     0.02   0.00  -0.01     0.00   0.02  -0.05
    14   1     0.00   0.01   0.00    -0.01  -0.25   0.05     0.30  -0.04   0.53
    15   1     0.00   0.00   0.00     0.00   0.01   0.02     0.32   0.27   0.13
    16   1     0.00   0.00   0.00    -0.05   0.00  -0.01    -0.32  -0.26   0.03
    17   8     0.00   0.00   0.00     0.11   0.01  -0.01    -0.02   0.00   0.00
    18   8     0.01   0.00   0.00    -0.17  -0.08   0.03     0.01   0.01   0.00
    19   1    -0.03  -0.02   0.01     0.75   0.47  -0.19    -0.06  -0.04   0.02
    20   6     0.07  -0.05  -0.08     0.00   0.00   0.00     0.00   0.00   0.00
    21   6    -0.02  -0.10   0.10     0.00   0.00   0.00     0.00   0.00   0.00
    22   6     0.00   0.05  -0.05     0.00   0.00   0.00     0.00   0.00   0.00
    23   1    -0.18  -0.12   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    24   1     0.18  -0.01   0.07     0.00   0.00   0.00     0.00   0.00   0.00
    25   1     0.14   0.03   0.15     0.00   0.00   0.00     0.00   0.00   0.00
    26   6     0.01   0.08  -0.02     0.00   0.00   0.00     0.00   0.00   0.00
    27   1    -0.03  -0.18   0.32     0.00   0.00   0.01     0.00   0.00   0.00
    28   1    -0.11  -0.07  -0.10     0.00   0.00   0.00     0.00   0.00   0.00
    29   1     0.09  -0.09   0.12     0.00   0.00   0.00     0.00   0.00   0.00
    30   1    -0.23   0.03  -0.13     0.00   0.00   0.00     0.00   0.00   0.00
    31   1     0.14  -0.11  -0.20     0.00   0.00  -0.01     0.00   0.00   0.00
    32  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    33  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    35   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    36   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    37   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    38   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    39   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    40   7    -0.05   0.01   0.01     0.00   0.00   0.00     0.00   0.00   0.00
    41   6     0.01   0.08   0.04     0.00   0.00   0.00     0.00   0.00   0.00
    42   8     0.08  -0.09  -0.04     0.00   0.00   0.00     0.00   0.00   0.00
    43   8    -0.08   0.03   0.02     0.00   0.00   0.00     0.00   0.00   0.00
    44   1     0.04   0.14   0.00     0.00   0.01   0.00     0.00   0.00   0.00
    45   1     0.06  -0.12  -0.08     0.00   0.00   0.00     0.00   0.00   0.00
    46   1     0.03   0.13   0.06     0.00   0.00   0.00     0.00   0.00   0.00
    47   1    -0.33   0.49   0.20    -0.01   0.02   0.01     0.00   0.00   0.00
                     79                     80                     81
                      A                      A                      A
 Frequencies --   1352.6618              1371.5136              1396.2218
 Red. masses --      1.3921                 1.4476                 1.3367
 Frc consts  --      1.5007                 1.6043                 1.5353
 IR Inten    --      2.5288                 5.4588                37.1958
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00     0.00   0.01   0.01     0.00  -0.01   0.02
     2   6     0.00   0.00   0.00    -0.01  -0.01   0.02    -0.02   0.02  -0.04
     3   1     0.00   0.00   0.00    -0.03  -0.02  -0.01     0.01   0.00  -0.07
     4   1     0.00   0.00   0.00    -0.01  -0.04  -0.03    -0.05   0.00  -0.04
     5   1     0.00   0.00   0.00    -0.01  -0.03   0.01     0.03   0.03   0.01
     6   6     0.00   0.00   0.00     0.03   0.01  -0.03    -0.01   0.00   0.02
     7   1     0.00   0.00   0.00     0.06  -0.08   0.01    -0.03   0.00  -0.02
     8   1     0.00   0.00   0.00    -0.05   0.01   0.07     0.06  -0.02  -0.04
     9   1     0.00   0.00   0.00    -0.12  -0.01   0.00     0.07  -0.03   0.00
    10   6     0.00   0.00   0.00     0.02  -0.07   0.14     0.00  -0.09  -0.06
    11   1     0.00   0.00   0.00    -0.23   0.27  -0.23     0.23  -0.05   0.30
    12   6     0.00   0.00   0.00    -0.01  -0.08  -0.02    -0.02  -0.08   0.02
    13   7     0.00   0.00   0.00     0.00   0.03  -0.05    -0.03   0.02   0.04
    14   1     0.00   0.00   0.00    -0.33   0.33  -0.40     0.16   0.77   0.05
    15   1     0.00   0.00   0.00     0.29   0.23   0.09    -0.07  -0.12  -0.09
    16   1     0.00   0.00   0.00    -0.27  -0.26   0.04     0.24   0.12   0.03
    17   8     0.00   0.00   0.00     0.02   0.01   0.01     0.02   0.01   0.00
    18   8     0.00   0.00   0.00    -0.01   0.04  -0.01    -0.01   0.04  -0.01
    19   1     0.00   0.00   0.00     0.21   0.17  -0.05     0.21   0.16  -0.08
    20   6    -0.11  -0.04   0.07     0.00   0.00   0.00     0.00   0.00   0.00
    21   6     0.00  -0.01  -0.01     0.00   0.00   0.00     0.00   0.00   0.00
    22   6     0.01  -0.03  -0.02     0.00   0.00   0.00     0.00   0.00   0.00
    23   1     0.02   0.06   0.03     0.00   0.00   0.00     0.00   0.00   0.00
    24   1     0.06   0.07   0.01     0.00   0.00   0.00     0.00   0.00   0.00
    25   1    -0.10  -0.06   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    26   6    -0.01   0.02   0.02     0.00   0.00   0.00     0.00   0.00   0.00
    27   1     0.50   0.09   0.07     0.00   0.00   0.00     0.01   0.00   0.01
    28   1     0.01  -0.07   0.02     0.00   0.00   0.00     0.00   0.00   0.00
    29   1     0.03  -0.02  -0.05     0.00   0.00   0.00     0.00   0.00   0.00
    30   1    -0.06   0.04  -0.10     0.00   0.00   0.00     0.00   0.00   0.00
    31   1     0.55   0.31  -0.32     0.00   0.00   0.00     0.00  -0.01   0.00
    32  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    33  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    35   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    36   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    37   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    38   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    39   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    40   7     0.03   0.02  -0.01     0.00   0.00   0.00     0.00   0.00   0.00
    41   6    -0.02  -0.05  -0.07     0.00   0.00   0.00     0.00   0.00   0.00
    42   8     0.02   0.02   0.01     0.00   0.00   0.00     0.00   0.00   0.00
    43   8     0.00   0.01   0.01     0.00   0.00   0.00     0.00   0.00   0.00
    44   1    -0.06  -0.08   0.03     0.00   0.00   0.00     0.00   0.00   0.00
    45   1    -0.05   0.12   0.09     0.00   0.00   0.00     0.00   0.00   0.00
    46   1    -0.04  -0.12  -0.06     0.00   0.00   0.00     0.00   0.00   0.00
    47   1    -0.13   0.24   0.11     0.00   0.00   0.00     0.00  -0.01   0.00
                     82                     83                     84
                      A                      A                      A
 Frequencies --   1404.1150              1418.2538              1419.0669
 Red. masses --      1.4696                 1.3724                 1.4556
 Frc consts  --      1.7071                 1.6265                 1.7270
 IR Inten    --     30.4390                 1.0323                 1.5347
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00    -0.06   0.01   0.03     0.00   0.00   0.00
     2   6     0.00   0.00   0.00     0.02  -0.15  -0.01     0.00   0.00   0.00
     3   1     0.00   0.00   0.00     0.13   0.17   0.00     0.00   0.00   0.00
     4   1     0.00   0.00   0.00     0.01  -0.05   0.08     0.00   0.00   0.00
     5   1     0.00   0.00   0.00     0.19   0.09  -0.05     0.00   0.00   0.00
     6   6     0.00   0.00   0.00     0.04   0.03  -0.02     0.00   0.00   0.00
     7   1     0.00   0.00   0.00     0.02  -0.04  -0.06     0.00   0.00   0.00
     8   1     0.00   0.00   0.00    -0.15   0.10   0.01     0.00   0.00   0.00
     9   1     0.00   0.00   0.00    -0.16   0.01   0.02     0.00   0.00   0.00
    10   6     0.00   0.00   0.00    -0.01   0.01  -0.04     0.00   0.00   0.00
    11   1     0.00   0.00  -0.01    -0.08   0.85   0.08     0.00   0.00   0.00
    12   6     0.00   0.00   0.00     0.00   0.03  -0.01     0.00   0.00   0.00
    13   7     0.00   0.00   0.00     0.00   0.00   0.02     0.00   0.00   0.00
    14   1     0.00  -0.01   0.00     0.11   0.06   0.12     0.00   0.00   0.00
    15   1     0.00   0.00   0.00    -0.07  -0.07  -0.03     0.00   0.00   0.00
    16   1     0.00   0.00   0.00     0.11   0.09   0.00     0.00   0.00   0.00
    17   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    18   8     0.00   0.00   0.00     0.00  -0.01   0.00     0.00   0.00   0.00
    19   1     0.00   0.00   0.00    -0.05  -0.04   0.02     0.00   0.00   0.00
    20   6     0.01   0.01   0.06     0.00   0.00   0.00     0.05   0.05  -0.06
    21   6    -0.07   0.01  -0.10     0.00   0.00   0.00    -0.14  -0.04   0.05
    22   6     0.02  -0.03   0.01     0.00   0.00   0.00     0.03  -0.04  -0.03
    23   1     0.08   0.06   0.01     0.00   0.00   0.00     0.04   0.17   0.09
    24   1    -0.01   0.09  -0.01     0.00   0.00   0.00     0.10   0.16   0.01
    25   1    -0.04  -0.01  -0.08     0.00   0.00   0.00     0.00  -0.05   0.04
    26   6     0.00   0.04   0.03     0.00   0.00   0.00     0.04   0.01  -0.02
    27   1     0.42  -0.05   0.49     0.00   0.00   0.00     0.65   0.29  -0.32
    28   1     0.06  -0.13   0.05     0.00   0.00   0.00    -0.02  -0.04  -0.05
    29   1     0.11  -0.12   0.04     0.00   0.00   0.00    -0.01   0.02   0.14
    30   1    -0.03   0.04  -0.02     0.00   0.00   0.00    -0.12  -0.07   0.09
    31   1    -0.06  -0.46  -0.22     0.00   0.00   0.00    -0.23   0.17   0.30
    32  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    33  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    35   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    36   1     0.00  -0.01   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    37   1     0.00   0.00  -0.01     0.00   0.00   0.00     0.00   0.00   0.00
    38   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    39   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    40   7    -0.02   0.02  -0.04     0.00   0.00   0.00     0.00  -0.03   0.04
    41   6     0.04   0.10   0.04     0.00   0.00   0.00     0.00   0.00   0.01
    42   8    -0.03  -0.04  -0.01     0.00   0.00   0.00     0.00  -0.01   0.00
    43   8     0.01  -0.02  -0.01     0.00   0.00   0.00     0.00   0.00   0.00
    44   1    -0.06   0.11   0.09     0.00   0.00   0.00     0.08  -0.05  -0.10
    45   1     0.04  -0.07   0.06     0.00   0.00   0.00     0.00  -0.01  -0.11
    46   1     0.07  -0.09  -0.02     0.00   0.00   0.00    -0.05   0.13   0.04
    47   1     0.16  -0.31  -0.12     0.00   0.00   0.00     0.01  -0.02  -0.02
                     85                     86                     87
                      A                      A                      A
 Frequencies --   1432.3798              1439.4601              1465.3607
 Red. masses --      1.3296                 1.4402                 1.2658
 Frc consts  --      1.6072                 1.7582                 1.6015
 IR Inten    --     28.5630                47.4093                 3.4370
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00  -0.01   0.04     0.00   0.00   0.00    -0.03  -0.08  -0.03
     2   6    -0.09  -0.01  -0.09     0.00   0.00   0.00    -0.01   0.04   0.00
     3   1     0.06   0.04  -0.09     0.00   0.00   0.00     0.26   0.19   0.08
     4   1    -0.10   0.03  -0.09     0.00   0.00   0.00     0.03   0.33   0.20
     5   1     0.00   0.07   0.04     0.00   0.00   0.00     0.11   0.31  -0.04
     6   6     0.00   0.00   0.03     0.00   0.00   0.00     0.07  -0.08   0.03
     7   1    -0.06  -0.07  -0.10     0.00   0.00   0.00    -0.18   0.37  -0.23
     8   1     0.06   0.00  -0.07     0.00   0.00   0.00    -0.35   0.14  -0.14
     9   1    -0.01  -0.06   0.03     0.00   0.00   0.00    -0.29   0.32   0.10
    10   6     0.08   0.03   0.05     0.00   0.00   0.00     0.00  -0.01   0.01
    11   1     0.41   0.09   0.66     0.00   0.00  -0.01     0.01  -0.13  -0.01
    12   6     0.00   0.04  -0.02     0.00   0.00   0.00     0.00  -0.02   0.01
    13   7     0.00  -0.01  -0.01     0.00   0.00   0.00     0.00   0.00  -0.01
    14   1    -0.26  -0.15  -0.40     0.00   0.01   0.00    -0.02   0.00  -0.02
    15   1     0.04   0.03   0.02     0.00   0.00   0.00     0.05   0.02   0.00
    16   1    -0.08  -0.06   0.00     0.00   0.00   0.00    -0.02  -0.04   0.01
    17   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    18   8     0.01  -0.02   0.01     0.00   0.00   0.00     0.00   0.01   0.00
    19   1    -0.12  -0.09   0.05     0.00   0.00   0.00     0.04   0.03  -0.01
    20   6     0.00   0.00   0.00     0.04  -0.04  -0.05     0.00   0.00   0.00
    21   6     0.00   0.00   0.00    -0.04   0.04  -0.11     0.00   0.00   0.00
    22   6     0.00   0.00   0.00     0.01   0.00   0.03     0.00   0.00   0.00
    23   1     0.00   0.00   0.00     0.05  -0.03  -0.02     0.00   0.00   0.00
    24   1     0.00   0.00   0.00    -0.08   0.05  -0.03     0.00   0.00   0.00
    25   1     0.00   0.00   0.00     0.00   0.03  -0.13     0.00   0.00   0.00
    26   6     0.00   0.00   0.00    -0.01   0.03   0.01     0.00   0.00   0.00
    27   1     0.00   0.00   0.01     0.00  -0.19   0.60     0.00   0.00   0.00
    28   1     0.00   0.00   0.00     0.11  -0.13   0.07     0.00   0.00   0.00
    29   1     0.00   0.00   0.00     0.11  -0.16   0.07     0.00   0.00   0.00
    30   1     0.00   0.00   0.00     0.05   0.03   0.07     0.00   0.00   0.00
    31   1     0.00   0.00   0.00    -0.24   0.26   0.47     0.00   0.00   0.00
    32  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    33  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    35   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    36   1     0.00   0.00   0.00     0.00  -0.01   0.00     0.00   0.00   0.00
    37   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    38   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    39   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    40   7     0.00   0.00   0.00     0.02  -0.01   0.02     0.00   0.00   0.00
    41   6     0.00   0.00   0.00    -0.03  -0.10  -0.03     0.00   0.00   0.00
    42   8     0.00   0.00   0.00     0.02   0.04   0.01     0.00   0.00   0.00
    43   8     0.00   0.00   0.00     0.00   0.01   0.00     0.00   0.00   0.00
    44   1     0.00   0.00   0.00     0.02  -0.06  -0.01     0.00   0.00   0.00
    45   1     0.00   0.00   0.00    -0.03   0.05  -0.02     0.00   0.00   0.00
    46   1     0.00   0.00   0.00    -0.05   0.04   0.00     0.00   0.00   0.00
    47   1     0.00   0.00   0.00    -0.13   0.25   0.09     0.00   0.00   0.00
                     88                     89                     90
                      A                      A                      A
 Frequencies --   1466.4453              1481.3432              1488.2418
 Red. masses --      1.2519                 1.2264                 1.2666
 Frc consts  --      1.5862                 1.5856                 1.6528
 IR Inten    --      8.3766                 8.9662                 6.5578
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00    -0.05  -0.09  -0.03     0.00   0.00   0.00
     2   6     0.00   0.00   0.00     0.01   0.01   0.01     0.00   0.00   0.00
     3   1     0.00   0.00   0.00     0.30   0.23   0.10     0.00   0.00   0.00
     4   1     0.00   0.00   0.00     0.08   0.37   0.30     0.00   0.00   0.00
     5   1     0.00   0.00   0.00     0.20   0.37  -0.08     0.00   0.00   0.00
     6   6     0.00   0.00   0.00    -0.06   0.05  -0.02     0.00   0.00   0.00
     7   1     0.00   0.00   0.00     0.17  -0.25   0.26     0.00   0.00   0.00
     8   1     0.00   0.00   0.00     0.27  -0.12   0.11     0.00   0.00   0.00
     9   1     0.00   0.00   0.00     0.30  -0.22  -0.10     0.00   0.00   0.00
    10   6     0.00   0.00   0.00     0.00  -0.01   0.01     0.00   0.00   0.00
    11   1     0.00   0.00   0.00    -0.01  -0.04  -0.03     0.00   0.00   0.00
    12   6     0.00   0.00   0.00     0.00   0.01  -0.01     0.00   0.00   0.00
    13   7     0.00   0.00   0.00     0.00   0.00  -0.01     0.00   0.00   0.00
    14   1     0.00   0.00   0.00    -0.04   0.03  -0.04     0.00   0.00   0.00
    15   1     0.00   0.00   0.00     0.00   0.01   0.01     0.00   0.00   0.00
    16   1     0.00   0.00   0.00    -0.02  -0.02   0.00     0.00   0.00   0.00
    17   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    18   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    19   1     0.00   0.00   0.00    -0.02  -0.01   0.01     0.00   0.00   0.00
    20   6     0.00   0.00   0.01     0.00   0.00   0.00    -0.02  -0.01   0.00
    21   6     0.03   0.01   0.01     0.00   0.00   0.00     0.01  -0.02   0.03
    22   6    -0.11  -0.05  -0.02     0.00   0.00   0.00     0.06   0.04   0.00
    23   1     0.37   0.36  -0.14     0.00   0.00   0.00    -0.21  -0.19   0.07
    24   1     0.36   0.17   0.26     0.00   0.00   0.00    -0.16  -0.15  -0.13
    25   1     0.47   0.04   0.06     0.00   0.00   0.00    -0.27  -0.04   0.04
    26   6    -0.04   0.02  -0.05     0.00   0.00   0.00    -0.07   0.04  -0.09
    27   1    -0.07  -0.01  -0.02     0.00   0.00   0.00     0.00   0.02  -0.10
    28   1     0.23  -0.04   0.12     0.00   0.00   0.00     0.40  -0.13   0.19
    29   1     0.04  -0.18   0.20     0.00   0.00   0.00     0.09  -0.33   0.39
    30   1     0.17   0.01   0.22     0.00   0.00   0.00     0.22  -0.02   0.43
    31   1     0.02  -0.04  -0.06     0.00   0.00   0.00     0.09   0.09  -0.04
    32  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    33  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    35   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    36   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00  -0.01   0.00
    37   1     0.00   0.00   0.00     0.00   0.00   0.00     0.01   0.00   0.00
    38   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    39   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    40   7     0.00   0.00   0.00     0.00   0.00   0.00     0.01  -0.01   0.00
    41   6     0.00  -0.01   0.00     0.00   0.00   0.00     0.01   0.04   0.00
    42   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00  -0.01   0.00
    43   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    44   1    -0.01   0.00   0.00     0.00   0.00   0.00     0.00  -0.01   0.01
    45   1     0.01   0.00  -0.01     0.00   0.00   0.00    -0.02   0.03   0.02
    46   1    -0.01  -0.03  -0.01     0.00   0.00   0.00    -0.02   0.05   0.00
    47   1    -0.01   0.02   0.01     0.00   0.00   0.00     0.03  -0.06  -0.02
                     91                     92                     93
                      A                      A                      A
 Frequencies --   1509.9853              1525.8381              1529.2398
 Red. masses --      2.1502                 2.5415                 1.0876
 Frc consts  --      2.8886                 3.4862                 1.4986
 IR Inten    --    102.0522               129.7246                11.3808
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00     0.00   0.01  -0.03     0.01  -0.01   0.03
     2   6     0.00   0.00   0.00     0.00   0.04   0.01     0.01   0.00   0.00
     3   1     0.00   0.00   0.00    -0.19  -0.14   0.30     0.19   0.13  -0.30
     4   1     0.00   0.00   0.00     0.18  -0.29   0.10    -0.24   0.26  -0.21
     5   1     0.00   0.00   0.00     0.01   0.20  -0.01    -0.12  -0.22   0.05
     6   6     0.00   0.00   0.00     0.01  -0.02   0.00     0.01  -0.01  -0.04
     7   1     0.00   0.00   0.00     0.00   0.04   0.00     0.09   0.43   0.23
     8   1     0.00   0.00   0.00    -0.04   0.01  -0.05    -0.30   0.00   0.43
     9   1     0.00   0.00   0.00    -0.03   0.12   0.00     0.10  -0.26  -0.05
    10   6     0.00   0.00   0.00     0.01  -0.15   0.03     0.00  -0.02   0.00
    11   1     0.00   0.00   0.00    -0.04  -0.06  -0.08     0.00  -0.01  -0.01
    12   6     0.00  -0.01   0.00     0.05   0.28  -0.11     0.01   0.05  -0.02
    13   7     0.00   0.00   0.00    -0.01   0.02   0.00     0.00   0.00   0.00
    14   1     0.00  -0.01   0.00     0.01   0.54  -0.07     0.01   0.08   0.00
    15   1     0.00   0.00   0.00     0.07  -0.02  -0.05     0.01  -0.01  -0.02
    16   1     0.00   0.00   0.00     0.04  -0.08   0.05     0.01  -0.02   0.01
    17   8     0.00   0.00   0.00     0.01  -0.03   0.01     0.00  -0.01   0.00
    18   8     0.00   0.00   0.00    -0.02  -0.11   0.04     0.00  -0.02   0.01
    19   1     0.01   0.00   0.00    -0.33  -0.28   0.11    -0.06  -0.05   0.02
    20   6    -0.09  -0.15  -0.06     0.00   0.00   0.00     0.00   0.00   0.00
    21   6     0.02   0.03   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    22   6    -0.02  -0.01  -0.02     0.00   0.00   0.00     0.00   0.00   0.00
    23   1     0.03   0.11   0.02    -0.01   0.01   0.01     0.00   0.00   0.00
    24   1     0.05   0.06   0.03    -0.01   0.00  -0.01     0.00   0.00   0.00
    25   1     0.10  -0.01   0.06     0.01   0.00   0.01     0.00   0.00   0.00
    26   6     0.00  -0.01   0.02     0.00   0.00   0.00     0.00   0.00   0.00
    27   1    -0.09  -0.05   0.16     0.00   0.00   0.00     0.00   0.00   0.00
    28   1    -0.10   0.06  -0.04    -0.01   0.00   0.00     0.00   0.00   0.00
    29   1     0.02   0.00  -0.10     0.01  -0.01  -0.01     0.00   0.00   0.00
    30   1     0.04   0.04  -0.09     0.01   0.01   0.00     0.00   0.00   0.00
    31   1     0.13   0.68   0.33     0.00   0.01   0.01     0.00   0.00   0.00
    32  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    33  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    35   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    36   1     0.00   0.00   0.00     0.00  -0.01  -0.01     0.00   0.00   0.00
    37   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    38   1     0.01   0.00  -0.01     0.00  -0.01   0.01     0.00   0.00   0.00
    39   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    40   7     0.04  -0.01   0.02     0.00   0.00   0.00     0.00   0.00   0.00
    41   6     0.06   0.22   0.05     0.00   0.00   0.00     0.00   0.00   0.00
    42   8    -0.02  -0.07  -0.02     0.00   0.00   0.00     0.00   0.00   0.00
    43   8     0.00  -0.03  -0.01     0.00   0.00   0.00     0.00   0.00   0.00
    44   1     0.02  -0.10   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    45   1    -0.11   0.18  -0.01     0.00   0.00   0.00     0.00   0.00   0.00
    46   1    -0.13   0.02  -0.03     0.00   0.00   0.00     0.00   0.00   0.00
    47   1     0.15  -0.30  -0.11     0.00  -0.01   0.00     0.00   0.00   0.00
                     94                     95                     96
                      A                      A                      A
 Frequencies --   1531.9000              1541.3569              1549.1625
 Red. masses --      1.0477                 1.0443                 1.0576
 Frc consts  --      1.4486                 1.4617                 1.4955
 IR Inten    --      0.5813                 9.3410                20.7264
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00     0.03  -0.02   0.00     0.00   0.00   0.00
     2   6     0.00   0.00   0.00     0.01  -0.03   0.01     0.00   0.00   0.00
     3   1     0.00   0.00   0.00     0.18   0.15   0.16     0.00   0.00   0.00
     4   1     0.00   0.00   0.00    -0.23   0.06  -0.30     0.00   0.00   0.00
     5   1     0.00   0.00   0.00    -0.39   0.06   0.15     0.00   0.00   0.00
     6   6     0.00   0.00   0.00    -0.03  -0.02   0.01     0.00   0.00   0.00
     7   1     0.00   0.00   0.00     0.16  -0.12   0.26     0.00   0.00  -0.01
     8   1     0.00   0.00   0.00    -0.11   0.13  -0.40     0.01   0.00   0.00
     9   1     0.00   0.00   0.00     0.34   0.41  -0.08    -0.01   0.00   0.00
    10   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    11   1     0.00   0.00   0.00    -0.04   0.10  -0.02     0.00   0.00   0.00
    12   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    13   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    14   1     0.00  -0.01   0.00     0.00   0.01   0.00     0.00   0.00   0.00
    15   1     0.00   0.00   0.00     0.03   0.00  -0.01     0.00   0.00   0.00
    16   1     0.00   0.00   0.00     0.00  -0.02   0.01     0.00   0.00   0.00
    17   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    18   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    19   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    20   6     0.01   0.01   0.00     0.00   0.00   0.00     0.01   0.01  -0.01
    21   6     0.00  -0.01   0.00     0.00   0.00   0.00    -0.04   0.00   0.02
    22   6     0.02  -0.02  -0.03     0.00   0.00   0.00     0.00   0.03   0.00
    23   1    -0.25   0.35   0.38     0.00   0.00   0.00     0.21  -0.16  -0.26
    24   1    -0.30   0.08  -0.22     0.00   0.00   0.00     0.24  -0.23   0.16
    25   1     0.28  -0.04   0.29     0.00   0.00   0.00    -0.27  -0.03   0.01
    26   6    -0.02   0.01   0.02     0.00   0.00   0.00    -0.03  -0.01   0.02
    27   1    -0.03  -0.01  -0.03     0.00   0.00   0.00     0.09   0.05  -0.04
    28   1    -0.20   0.00  -0.10     0.00   0.00   0.00    -0.22   0.29  -0.09
    29   1     0.22  -0.26  -0.23     0.00   0.00   0.00     0.25  -0.35  -0.10
    30   1     0.33   0.12   0.02     0.00   0.00   0.00     0.47   0.21  -0.19
    31   1    -0.01  -0.04  -0.02     0.00   0.00   0.00    -0.03   0.00   0.03
    32  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    33  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    35   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    36   1     0.00  -0.02  -0.01     0.00   0.00   0.00     0.01  -0.02  -0.02
    37   1     0.01   0.01  -0.02     0.00   0.00   0.00     0.01   0.01  -0.02
    38   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    39   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    40   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    41   6    -0.01  -0.02   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    42   8     0.00   0.01   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    43   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    44   1     0.01   0.02   0.00     0.00   0.00   0.00     0.00  -0.01  -0.02
    45   1     0.00  -0.01   0.00     0.00   0.00   0.00     0.01  -0.02   0.00
    46   1     0.02   0.00   0.01     0.00   0.00   0.00     0.03   0.01   0.01
    47   1    -0.01   0.02   0.01     0.00   0.00   0.00     0.00   0.01   0.00
                     97                     98                     99
                      A                      A                      A
 Frequencies --   1550.8837              1557.7495              1557.9513
 Red. masses --      1.0957                 1.0468                 1.0692
 Frc consts  --      1.5528                 1.4967                 1.5291
 IR Inten    --      6.9880                16.8013                38.2292
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.01   0.03  -0.01     0.00   0.00   0.00     0.02  -0.01  -0.03
     2   6    -0.04  -0.01  -0.04     0.00   0.00   0.00     0.01  -0.01  -0.03
     3   1    -0.25  -0.18   0.05     0.00   0.00   0.00     0.01   0.03   0.58
     4   1     0.25  -0.22   0.25     0.00   0.00   0.00    -0.01  -0.27  -0.14
     5   1     0.28   0.08  -0.10     0.00   0.00   0.00    -0.35   0.41   0.13
     6   6    -0.01  -0.04  -0.01     0.00   0.00   0.00     0.01   0.01  -0.01
     7   1     0.20   0.27   0.39     0.00   0.00   0.00    -0.03   0.19  -0.02
     8   1    -0.38   0.13   0.00     0.00   0.00   0.00    -0.05  -0.05   0.32
     9   1     0.39   0.10  -0.10     0.00   0.00   0.00    -0.08  -0.29   0.01
    10   6     0.01   0.02   0.01     0.00   0.00   0.00     0.00   0.02   0.00
    11   1     0.06   0.02   0.11     0.00   0.00   0.00     0.07   0.04   0.05
    12   6    -0.01  -0.04   0.01     0.00   0.00   0.00     0.00  -0.04   0.01
    13   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    14   1    -0.03  -0.07  -0.03     0.00   0.00   0.00     0.02  -0.04   0.03
    15   1     0.02   0.01  -0.01     0.00   0.00   0.00    -0.02   0.00   0.01
    16   1    -0.02  -0.03   0.01     0.00   0.00   0.00    -0.01   0.01  -0.01
    17   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    18   8     0.00   0.01   0.00     0.00   0.00   0.00     0.00   0.01   0.00
    19   1     0.04   0.03  -0.01     0.00   0.00   0.00     0.04   0.04  -0.02
    20   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    21   6     0.00   0.00   0.00    -0.01  -0.01  -0.03     0.00   0.00   0.00
    22   6     0.00   0.00   0.00     0.01   0.00  -0.02     0.00   0.00   0.00
    23   1     0.00   0.00   0.00    -0.02   0.19   0.11     0.00   0.00   0.00
    24   1     0.00   0.00   0.00    -0.09  -0.15  -0.07     0.00   0.00   0.00
    25   1     0.00   0.00   0.00     0.03  -0.06   0.26     0.00   0.00   0.00
    26   6     0.00   0.00   0.00     0.00  -0.04  -0.01     0.00   0.00   0.00
    27   1     0.00   0.00   0.00     0.04  -0.04   0.08     0.00   0.00   0.00
    28   1     0.00   0.00   0.00     0.24   0.53   0.19     0.00   0.00   0.00
    29   1     0.00  -0.01   0.00    -0.16   0.06   0.45     0.00   0.00   0.00
    30   1     0.01   0.00   0.00    -0.02   0.09  -0.45     0.00   0.00   0.00
    31   1     0.00   0.00   0.00    -0.01   0.01   0.02     0.00   0.00   0.00
    32  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    33  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    35   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    36   1     0.00   0.00   0.00    -0.01   0.02   0.01     0.00   0.00   0.00
    37   1     0.00   0.00   0.00    -0.01  -0.01   0.02     0.00   0.00   0.00
    38   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    39   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    40   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    41   6     0.00   0.00   0.00     0.00  -0.01   0.00     0.00   0.00   0.00
    42   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    43   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    44   1     0.00   0.00   0.00     0.01   0.01  -0.02     0.00   0.00   0.00
    45   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    46   1     0.00   0.00   0.00     0.03  -0.02   0.01     0.00   0.00   0.00
    47   1     0.00   0.00   0.00     0.00   0.01   0.00     0.00   0.00   0.00
                    100                    101                    102
                      A                      A                      A
 Frequencies --   1562.2695              1617.1629              1679.1220
 Red. masses --      1.0562                 1.1678                 1.0889
 Frc consts  --      1.5188                 1.7994                 1.8088
 IR Inten    --     18.2534               235.4898               200.8818
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     2   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     3   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     4   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     5   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     6   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     7   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     8   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     9   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    10   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    11   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    12   6     0.00   0.00   0.00     0.00   0.00   0.00    -0.01   0.00   0.00
    13   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    14   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    15   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00  -0.02  -0.02
    16   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00  -0.03   0.01
    17   8     0.00   0.00   0.00     0.00   0.00   0.00     0.01   0.00   0.00
    18   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    19   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.01  -0.01   0.00
    20   6     0.00   0.00   0.00     0.00  -0.01   0.00     0.00   0.00   0.00
    21   6     0.00   0.02  -0.03     0.00   0.01  -0.01     0.00   0.00   0.00
    22   6    -0.01   0.02  -0.03     0.00   0.01  -0.01     0.00   0.00   0.00
    23   1     0.21   0.26  -0.05     0.02   0.05   0.00     0.00   0.00   0.00
    24   1     0.08  -0.54   0.05     0.00  -0.13   0.00     0.00   0.00   0.00
    25   1    -0.20  -0.15   0.55    -0.07  -0.04   0.14     0.00   0.00   0.01
    26   6     0.01   0.01   0.01     0.00   0.00   0.00     0.00   0.00   0.00
    27   1     0.00   0.00   0.06    -0.01   0.00   0.02     0.00   0.00   0.00
    28   1    -0.02  -0.25  -0.03     0.01  -0.07   0.00     0.00   0.00   0.00
    29   1    -0.03   0.11  -0.13     0.00   0.02  -0.02     0.00   0.00   0.00
    30   1    -0.15  -0.09   0.17    -0.03  -0.03   0.07     0.00   0.00   0.00
    31   1    -0.03   0.00   0.03    -0.01   0.02   0.03     0.00  -0.01   0.00
    32  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    33  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   8     0.00   0.00   0.00     0.00   0.00   0.00     0.04  -0.01   0.06
    35   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    36   1     0.00   0.00   0.00     0.00   0.00   0.00     0.01  -0.01  -0.01
    37   1     0.00   0.00   0.00     0.00   0.00   0.00     0.01   0.01  -0.01
    38   1     0.00   0.00   0.00     0.00   0.00   0.01    -0.20   0.46  -0.49
    39   1     0.00   0.00   0.00     0.01   0.00   0.01    -0.46  -0.35  -0.40
    40   7     0.00  -0.02  -0.02    -0.02   0.09   0.05     0.00   0.00   0.00
    41   6     0.00  -0.01   0.00     0.01   0.01   0.00     0.00   0.00   0.00
    42   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    43   8     0.00   0.00   0.00    -0.01   0.00   0.00     0.00   0.00   0.00
    44   1     0.00   0.06   0.06    -0.09  -0.45  -0.35    -0.02   0.00   0.03
    45   1    -0.06   0.05   0.10     0.35  -0.36  -0.28     0.01  -0.01  -0.03
    46   1     0.04   0.16   0.03     0.00  -0.51  -0.06    -0.04  -0.01  -0.01
    47   1     0.00   0.01   0.00     0.01  -0.01   0.00     0.00   0.00   0.00
                    103                    104                    105
                      A                      A                      A
 Frequencies --   1689.8324              1707.8439              1710.5274
 Red. masses --      1.0843                 1.0376                 1.1129
 Frc consts  --      1.8242                 1.7831                 1.9185
 IR Inten    --    157.8937                57.2433               124.3669
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     2   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     3   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     4   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.01   0.00
     5   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     6   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     7   1     0.00   0.00   0.00     0.00   0.00   0.00     0.01   0.01   0.02
     8   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.03   0.01   0.00
     9   1     0.00   0.00   0.00     0.00   0.00   0.00     0.01   0.01  -0.01
    10   6     0.00   0.00   0.00     0.00   0.00   0.00     0.01  -0.02   0.00
    11   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00  -0.01   0.01
    12   6    -0.01   0.00   0.00     0.00   0.00   0.00     0.04   0.00   0.00
    13   7     0.00   0.00   0.00     0.00   0.00   0.00    -0.02  -0.07  -0.01
    14   1     0.00   0.00   0.00     0.00   0.00   0.00     0.01   0.07  -0.03
    15   1     0.00  -0.02  -0.02     0.00   0.01   0.01     0.06   0.47   0.52
    16   1     0.00  -0.02   0.01     0.00   0.02  -0.01     0.03   0.63  -0.30
    17   8     0.01   0.00   0.00     0.00   0.00   0.00    -0.02   0.00   0.00
    18   8     0.00   0.00   0.00     0.00   0.00   0.00    -0.01   0.00   0.00
    19   1    -0.01   0.00   0.00     0.00   0.00   0.00     0.01   0.01   0.00
    20   6     0.00   0.00   0.00     0.00   0.00   0.02     0.00   0.00   0.00
    21   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    22   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    23   1     0.00   0.00   0.00     0.01   0.01  -0.01     0.00   0.00   0.00
    24   1     0.00   0.00   0.00     0.01  -0.05   0.00     0.00   0.00   0.00
    25   1     0.00   0.00   0.00    -0.05  -0.01   0.05     0.00   0.00   0.00
    26   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    27   1     0.00   0.00   0.00    -0.01   0.00   0.01     0.00   0.00   0.00
    28   1    -0.02  -0.01  -0.01     0.00  -0.01   0.00     0.00   0.00   0.00
    29   1     0.03  -0.04  -0.02     0.00   0.00  -0.01     0.00   0.00   0.00
    30   1     0.03   0.01   0.01     0.00   0.00   0.02     0.00   0.00   0.00
    31   1     0.00   0.00   0.00     0.01  -0.06  -0.03     0.00   0.00   0.00
    32  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    33  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    35   8     0.04  -0.02  -0.06     0.00   0.00   0.00     0.00   0.00   0.00
    36   1    -0.24   0.57   0.34     0.00   0.00   0.00    -0.01   0.02   0.01
    37   1    -0.42  -0.25   0.50     0.00   0.00   0.00    -0.02  -0.01   0.02
    38   1     0.00   0.01  -0.01     0.01  -0.02   0.01    -0.01   0.02  -0.02
    39   1    -0.01  -0.01  -0.01     0.01   0.01   0.01    -0.02  -0.02  -0.02
    40   7     0.00   0.00   0.00     0.01  -0.02   0.04     0.00   0.00   0.00
    41   6     0.00   0.00   0.00    -0.01   0.00   0.00     0.00   0.00   0.00
    42   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    43   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    44   1     0.00   0.00   0.00     0.29   0.44   0.02    -0.01  -0.01   0.00
    45   1     0.00   0.00   0.00    -0.18   0.26  -0.61     0.01  -0.01   0.02
    46   1     0.00   0.00   0.00    -0.27  -0.37  -0.13     0.00   0.01   0.00
    47   1     0.00   0.00   0.00     0.00   0.01   0.00     0.00   0.00   0.00
                    106                    107                    108
                      A                      A                      A
 Frequencies --   1746.1527              1772.5383              1862.7583
 Red. masses --      1.0537                 7.6443                 9.3655
 Frc consts  --      1.8929                14.1508                19.1468
 IR Inten    --     44.5387               898.6724               723.6838
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00     0.00   0.00   0.01     0.00   0.00   0.00
     2   6     0.00   0.00   0.00    -0.01   0.00  -0.02     0.00   0.00   0.00
     3   1     0.00   0.00   0.00     0.00   0.00  -0.04     0.00   0.00   0.00
     4   1     0.00   0.00   0.00    -0.01   0.01  -0.01     0.00   0.00   0.00
     5   1     0.00   0.00   0.00     0.01  -0.01   0.00     0.00   0.00   0.00
     6   6     0.00   0.00   0.00     0.00   0.00   0.01     0.00   0.00   0.00
     7   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     8   1     0.00   0.00   0.00     0.01   0.00   0.00     0.00   0.00   0.00
     9   1     0.00   0.00   0.00     0.02  -0.03   0.00     0.00   0.00   0.00
    10   6     0.00   0.00   0.00    -0.06   0.04   0.00     0.00   0.00   0.00
    11   1     0.00   0.00   0.00     0.05   0.00   0.06     0.00   0.00   0.00
    12   6     0.00   0.00   0.00     0.63  -0.05   0.01    -0.04   0.00   0.00
    13   7     0.00   0.00   0.00     0.01   0.02   0.01     0.00   0.00   0.00
    14   1     0.00   0.00   0.00    -0.12   0.16  -0.11     0.01  -0.01   0.01
    15   1     0.00   0.00   0.00    -0.09  -0.24  -0.23     0.00   0.01   0.01
    16   1     0.00   0.00   0.00    -0.01  -0.26   0.13     0.00   0.01  -0.01
    17   8     0.00   0.00   0.00    -0.36   0.03  -0.01     0.03   0.00   0.00
    18   8     0.00   0.00   0.00    -0.08  -0.02   0.01     0.01   0.00   0.00
    19   1     0.00   0.00   0.00     0.32   0.23  -0.09    -0.02  -0.01   0.00
    20   6     0.02   0.01   0.00     0.00   0.00   0.00    -0.07  -0.02  -0.01
    21   6     0.00   0.00   0.00     0.00   0.00   0.00    -0.01   0.00   0.01
    22   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    23   1     0.00   0.01   0.00     0.00   0.00   0.00     0.00   0.00  -0.01
    24   1     0.00  -0.02   0.00     0.00   0.00   0.00     0.02   0.02   0.01
    25   1    -0.01   0.00   0.02     0.00   0.00   0.00     0.01   0.00  -0.01
    26   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    27   1     0.00   0.00  -0.02     0.00   0.00   0.00    -0.01   0.00   0.01
    28   1    -0.01   0.03   0.00     0.00   0.00   0.00    -0.02   0.01  -0.01
    29   1     0.00   0.00   0.00     0.00   0.00   0.00     0.01  -0.01  -0.01
    30   1     0.01   0.01  -0.03     0.00   0.00   0.00     0.01   0.00   0.00
    31   1     0.00  -0.03  -0.01     0.00   0.00   0.00    -0.10  -0.04   0.03
    32  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    33  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   8     0.00   0.00   0.00     0.01   0.00   0.01     0.00   0.00   0.00
    35   8     0.00   0.00   0.00     0.00   0.00  -0.01     0.00   0.00   0.00
    36   1     0.00   0.00   0.00    -0.02   0.04   0.01     0.00  -0.01  -0.01
    37   1     0.00   0.00   0.00    -0.04  -0.03   0.06    -0.01   0.01  -0.04
    38   1     0.03  -0.04   0.01    -0.02   0.05  -0.04    -0.01   0.00   0.01
    39   1     0.02   0.02   0.02    -0.06  -0.05  -0.06    -0.01   0.01   0.02
    40   7     0.05   0.01  -0.01     0.00   0.00   0.00     0.00   0.00   0.00
    41   6     0.02  -0.01   0.00     0.04  -0.01  -0.01     0.66  -0.20  -0.14
    42   8     0.00   0.00   0.00     0.00   0.00   0.00    -0.05   0.04   0.02
    43   8    -0.02   0.01   0.00    -0.02   0.01   0.00    -0.40   0.14   0.09
    44   1    -0.39  -0.12   0.53     0.00   0.00   0.00     0.17   0.13  -0.14
    45   1     0.19  -0.18  -0.18     0.00   0.01   0.01    -0.13   0.18   0.08
    46   1    -0.61   0.18  -0.18     0.01   0.00   0.00     0.19  -0.02   0.06
    47   1     0.01  -0.01   0.00     0.01  -0.02  -0.01     0.17  -0.30  -0.12
                    109                    110                    111
                      A                      A                      A
 Frequencies --   3113.7418              3114.0611              3120.7632
 Red. masses --      1.0389                 1.0369                 1.0384
 Frc consts  --      5.9346                 5.9243                 5.9584
 IR Inten    --     28.3485                33.9496                20.1267
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00     0.01   0.01   0.00    -0.03  -0.04  -0.01
     2   6     0.00   0.00   0.00     0.00   0.00   0.00     0.01   0.00  -0.01
     3   1     0.00   0.00   0.00     0.11  -0.11   0.01    -0.32   0.35  -0.03
     4   1     0.00   0.00   0.00    -0.15  -0.04   0.12     0.50   0.13  -0.39
     5   1     0.00   0.00   0.00    -0.05   0.01  -0.16     0.16  -0.04   0.47
     6   6     0.00   0.00   0.00    -0.04   0.03   0.00    -0.01   0.01   0.00
     7   1     0.00   0.00   0.00     0.55   0.10  -0.35     0.18   0.03  -0.11
     8   1     0.00   0.00   0.00    -0.20  -0.46  -0.12    -0.06  -0.13  -0.03
     9   1     0.00   0.00   0.00     0.10   0.01   0.45     0.03   0.00   0.12
    10   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    11   1     0.00   0.00   0.00    -0.05  -0.01   0.03    -0.12  -0.02   0.08
    12   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    13   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    14   1     0.00   0.00   0.00     0.01   0.00  -0.01     0.01   0.00  -0.01
    15   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    16   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    18   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    19   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    20   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    21   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    22   6    -0.03  -0.04  -0.02     0.00   0.00   0.00     0.00   0.00   0.00
    23   1     0.30  -0.23   0.39     0.00   0.00   0.00     0.00   0.00   0.00
    24   1     0.21  -0.02  -0.35     0.00   0.00   0.00     0.00   0.00   0.00
    25   1    -0.13   0.69   0.16     0.00   0.00   0.00     0.00   0.00   0.00
    26   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    27   1     0.01  -0.05  -0.02     0.00   0.00   0.00     0.00   0.00   0.00
    28   1    -0.03   0.00   0.04     0.00   0.00   0.00     0.00   0.00   0.00
    29   1     0.05   0.03   0.01     0.00   0.00   0.00     0.00   0.00   0.00
    30   1     0.01  -0.03  -0.01     0.00   0.00   0.00     0.00   0.00   0.00
    31   1    -0.01   0.01  -0.01     0.00   0.00   0.00     0.00   0.00   0.00
    32  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    33  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    35   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    36   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    37   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    38   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    39   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    40   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    41   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    42   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    43   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    44   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    45   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    46   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    47   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                    112                    113                    114
                      A                      A                      A
 Frequencies --   3122.1039              3131.4812              3153.3238
 Red. masses --      1.0373                 1.0827                 1.0861
 Frc consts  --      5.9574                 6.2556                 6.3631
 IR Inten    --     19.6208                 1.2099                 0.5527
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00     0.01  -0.01  -0.01     0.00   0.00   0.00
     2   6     0.00   0.00   0.00    -0.06  -0.01   0.04     0.00   0.00   0.00
     3   1     0.00   0.00   0.00    -0.09   0.10  -0.01     0.00   0.00   0.00
     4   1     0.00   0.00   0.00    -0.01   0.00   0.01     0.00   0.00   0.00
     5   1     0.00   0.00   0.00     0.04  -0.01   0.12     0.00   0.00   0.00
     6   6     0.00   0.00   0.00     0.01   0.01  -0.01     0.00   0.00   0.00
     7   1     0.00   0.00   0.00    -0.04  -0.01   0.03     0.00   0.00   0.00
     8   1     0.00   0.00   0.00    -0.06  -0.13  -0.04     0.00   0.00   0.00
     9   1     0.00   0.00   0.00     0.03   0.01   0.12     0.00   0.00   0.00
    10   6     0.00   0.00   0.00     0.02   0.00  -0.01     0.00   0.00   0.00
    11   1     0.00   0.00   0.00     0.74   0.12  -0.51     0.00   0.00   0.00
    12   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    13   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    14   1     0.00   0.00   0.00    -0.24   0.02   0.17     0.00   0.00   0.00
    15   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    16   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    18   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    19   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    20   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    21   6     0.00   0.00   0.00     0.00   0.00   0.00     0.02  -0.07  -0.02
    22   6     0.00  -0.01   0.00     0.00   0.00   0.00    -0.02   0.02   0.00
    23   1     0.02  -0.01   0.02     0.00   0.00   0.00     0.12  -0.09   0.17
    24   1     0.01   0.00  -0.01     0.00   0.00   0.00     0.09   0.00  -0.15
    25   1    -0.01   0.08   0.02     0.00   0.00   0.00     0.03  -0.16  -0.04
    26   6     0.03  -0.03   0.03     0.00   0.00   0.00     0.00   0.02   0.01
    27   1     0.01  -0.05  -0.02     0.00   0.00   0.00    -0.22   0.84   0.28
    28   1     0.26   0.03  -0.40     0.00   0.00   0.00     0.06   0.01  -0.10
    29   1    -0.46  -0.32  -0.10     0.00   0.00   0.00    -0.13  -0.09  -0.03
    30   1    -0.19   0.61   0.18     0.00   0.00   0.00     0.04  -0.12  -0.03
    31   1    -0.01   0.01  -0.01     0.00   0.00   0.00     0.04  -0.03   0.04
    32  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    33  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    35   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    36   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    37   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    38   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    39   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    40   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    41   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    42   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    43   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    44   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    45   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    46   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    47   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                    115                    116                    117
                      A                      A                      A
 Frequencies --   3156.7721              3178.5039              3179.9921
 Red. masses --      1.0860                 1.0998                 1.1021
 Frc consts  --      6.3766                 6.5467                 6.5665
 IR Inten    --     14.0026                32.0992                44.4550
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00  -0.01     0.00   0.00   0.00     0.01   0.00  -0.02
     2   6    -0.02   0.00   0.01     0.00   0.00   0.00    -0.01   0.00   0.01
     3   1    -0.04   0.04  -0.01     0.00   0.00   0.00    -0.05   0.06  -0.01
     4   1    -0.03  -0.01   0.02     0.00   0.00   0.00    -0.13  -0.03   0.10
     5   1     0.02   0.00   0.04     0.00   0.00   0.00     0.04  -0.01   0.12
     6   6     0.01   0.01  -0.01     0.00   0.00   0.00    -0.06  -0.06   0.02
     7   1    -0.05  -0.01   0.03     0.00   0.00   0.00     0.53   0.08  -0.34
     8   1    -0.02  -0.06  -0.02     0.00   0.00   0.00     0.26   0.64   0.17
     9   1     0.01   0.00   0.05     0.00   0.00   0.00    -0.04  -0.01  -0.10
    10   6    -0.06   0.01   0.05     0.00   0.00   0.00     0.00   0.00   0.00
    11   1     0.22   0.04  -0.16     0.00   0.00   0.00     0.12   0.02  -0.08
    12   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    13   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    14   1     0.77  -0.08  -0.55     0.00   0.00   0.00     0.03   0.00  -0.02
    15   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    16   1     0.00   0.00   0.01     0.00   0.00   0.00     0.00   0.00   0.00
    17   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    18   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    19   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    20   6     0.00   0.00   0.00    -0.01   0.01  -0.01     0.00   0.00   0.00
    21   6     0.00   0.00   0.00     0.01  -0.02  -0.01     0.00   0.00   0.00
    22   6     0.00   0.00   0.00     0.05  -0.07   0.00     0.00   0.00   0.00
    23   1     0.00   0.00   0.00    -0.32   0.23  -0.44     0.00   0.00   0.00
    24   1     0.00   0.00   0.00    -0.15  -0.01   0.26     0.00   0.00   0.00
    25   1     0.00   0.00   0.00    -0.10   0.61   0.14     0.00   0.00   0.00
    26   6     0.00   0.00   0.00     0.00   0.02   0.01     0.00   0.00   0.00
    27   1     0.00   0.00   0.00    -0.06   0.25   0.08     0.00   0.00   0.00
    28   1     0.00   0.00   0.00     0.04   0.01  -0.06     0.00   0.00   0.00
    29   1     0.00   0.00   0.00    -0.08  -0.05  -0.01     0.00   0.00   0.00
    30   1     0.00   0.00   0.00     0.05  -0.15  -0.04     0.00   0.00   0.00
    31   1     0.00   0.00   0.00     0.11  -0.08   0.11     0.00   0.00   0.00
    32  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    33  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    35   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    36   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    37   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    38   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    39   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    40   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    41   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    42   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    43   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    44   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    45   1     0.00   0.00   0.00     0.00   0.00   0.01     0.00   0.00   0.00
    46   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    47   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                    118                    119                    120
                      A                      A                      A
 Frequencies --   3186.5813              3188.4043              3190.9088
 Red. masses --      1.1027                 1.0980                 1.0899
 Frc consts  --      6.5973                 6.5768                 6.5382
 IR Inten    --     13.7121                24.8050                28.6539
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.02  -0.01   0.06     0.00   0.00   0.00     0.00   0.00   0.00
     2   6    -0.01   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     3   1     0.05  -0.07   0.02     0.00   0.00   0.00     0.00   0.00   0.00
     4   1     0.38   0.10  -0.28     0.00   0.00   0.00     0.00   0.00   0.00
     5   1    -0.18   0.03  -0.48     0.00   0.00   0.00     0.00   0.00   0.00
     6   6    -0.01  -0.03  -0.06     0.00   0.00   0.00     0.00   0.00   0.00
     7   1    -0.10  -0.02   0.05     0.00   0.00   0.00     0.00   0.00   0.00
     8   1     0.14   0.34   0.08     0.00   0.00   0.00     0.00   0.00   0.00
     9   1     0.13   0.00   0.56     0.00   0.00   0.00     0.00   0.00   0.00
    10   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    11   1     0.06   0.01  -0.04     0.00   0.00   0.00     0.00   0.00   0.00
    12   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    13   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    14   1     0.01   0.00  -0.01     0.00   0.00   0.00     0.00   0.00   0.00
    15   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    16   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    18   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    19   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    20   6     0.00   0.00   0.00    -0.02   0.02  -0.03    -0.04   0.03  -0.04
    21   6     0.00   0.00   0.00     0.00  -0.02   0.00     0.00   0.02   0.01
    22   6     0.00   0.00   0.00     0.00   0.00   0.01    -0.01   0.01   0.00
    23   1     0.00   0.00   0.00    -0.05   0.04  -0.06     0.05  -0.03   0.07
    24   1     0.00   0.00   0.00     0.05   0.00  -0.08     0.06   0.00  -0.10
    25   1     0.00   0.00   0.00     0.00   0.01   0.01     0.02  -0.11  -0.02
    26   6     0.00   0.00   0.00    -0.01  -0.07  -0.03     0.02   0.04   0.01
    27   1     0.00   0.00   0.00    -0.05   0.17   0.05     0.05  -0.20  -0.07
    28   1     0.00   0.00   0.00    -0.09  -0.03   0.14    -0.01   0.01   0.03
    29   1     0.00   0.00   0.00     0.45   0.30   0.10    -0.29  -0.19  -0.06
    30   1     0.00   0.00   0.00    -0.19   0.56   0.16     0.09  -0.25  -0.07
    31   1     0.00   0.00   0.00     0.30  -0.22   0.30     0.52  -0.40   0.53
    32  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    33  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    35   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    36   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    37   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    38   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    39   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    40   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    41   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    42   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    43   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    44   1     0.00   0.00   0.00    -0.01   0.00  -0.01    -0.04   0.02  -0.03
    45   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    46   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    47   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                    121                    122                    123
                      A                      A                      A
 Frequencies --   3191.7266              3194.5788              3195.8262
 Red. masses --      1.1014                 1.1026                 1.1022
 Frc consts  --      6.6108                 6.6297                 6.6326
 IR Inten    --     70.4395                45.8812                16.6411
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.03   0.00  -0.05     0.07  -0.05   0.03     0.00   0.00   0.00
     2   6     0.01   0.00  -0.01     0.01   0.00   0.00     0.00   0.00   0.00
     3   1    -0.12   0.14  -0.02    -0.54   0.62  -0.04     0.00   0.00   0.00
     4   1    -0.36  -0.10   0.27    -0.17  -0.06   0.15     0.00   0.00   0.00
     5   1     0.15  -0.03   0.40    -0.15   0.02  -0.47     0.00   0.00   0.00
     6   6     0.00  -0.01  -0.07     0.00   0.00   0.01     0.00   0.00   0.00
     7   1    -0.25  -0.04   0.15     0.00   0.00   0.00     0.00   0.00   0.00
     8   1     0.08   0.18   0.03    -0.02  -0.05  -0.01     0.00   0.00   0.00
     9   1     0.15   0.00   0.62    -0.02   0.00  -0.07     0.00   0.00   0.00
    10   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    11   1    -0.15  -0.02   0.10    -0.05  -0.01   0.03     0.00   0.00   0.00
    12   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    13   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    14   1    -0.03   0.00   0.03    -0.01   0.00   0.01     0.00   0.00   0.00
    15   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    16   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    18   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    19   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    20   6     0.00   0.00   0.00     0.00   0.00   0.00     0.01  -0.01   0.01
    21   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    22   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00  -0.01   0.04
    23   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.16   0.11  -0.19
    24   1     0.00   0.00   0.00     0.00   0.00   0.00     0.19  -0.01  -0.30
    25   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.01
    26   6     0.00   0.00   0.00     0.00   0.00   0.00     0.06   0.01  -0.05
    27   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.02   0.05   0.02
    28   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.39  -0.05   0.64
    29   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.33  -0.24  -0.09
    30   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.04   0.17   0.04
    31   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.09   0.07  -0.10
    32  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    33  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    35   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    36   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    37   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    38   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    39   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    40   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    41   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    42   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    43   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    44   1     0.00   0.00   0.00     0.00   0.00   0.00     0.01   0.00   0.01
    45   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    46   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    47   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                    124                    125                    126
                      A                      A                      A
 Frequencies --   3198.9311              3316.0699              3571.2071
 Red. masses --      1.1016                 1.0687                 1.0591
 Frc consts  --      6.6417                 6.9241                 7.9585
 IR Inten    --     40.3973               929.1793               137.0392
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     2   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     3   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     4   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     5   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     6   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     7   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     8   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     9   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    10   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    11   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    12   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    13   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    14   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    15   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    16   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    18   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    19   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    20   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    21   6     0.00  -0.01   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    22   6     0.01   0.01  -0.08     0.00   0.00   0.00     0.00   0.00   0.00
    23   1     0.26  -0.19   0.32     0.00   0.00   0.00     0.00   0.00   0.00
    24   1    -0.40   0.02   0.64     0.00   0.00  -0.01     0.00   0.00   0.00
    25   1    -0.01   0.08   0.00     0.00   0.00   0.00     0.00  -0.01   0.00
    26   6     0.03   0.00  -0.03     0.00   0.00   0.00     0.00   0.00   0.00
    27   1    -0.02   0.08   0.03     0.00   0.00   0.00     0.00   0.00   0.00
    28   1    -0.21  -0.03   0.34     0.00   0.00   0.00     0.00   0.00   0.00
    29   1    -0.12  -0.09  -0.03     0.00   0.00   0.00     0.00   0.00   0.00
    30   1    -0.04   0.14   0.03     0.00  -0.01   0.00     0.00   0.00   0.00
    31   1     0.03  -0.02   0.03     0.03  -0.04   0.02     0.00   0.00   0.00
    32  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    33  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    35   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    36   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    37   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    38   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    39   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    40   7     0.00   0.00   0.00    -0.05   0.04  -0.03    -0.03  -0.02  -0.05
    41   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    42   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    43   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    44   1     0.00   0.00   0.00     0.73  -0.46   0.48     0.07  -0.05   0.04
    45   1     0.00   0.00   0.00    -0.07  -0.05  -0.01     0.54   0.43   0.02
    46   1     0.00   0.00   0.00     0.02   0.02  -0.08    -0.22  -0.13   0.67
    47   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                    127                    128                    129
                      A                      A                      A
 Frequencies --   3616.9722              3631.5233              3703.2124
 Red. masses --      1.0929                 1.0535                 1.0919
 Frc consts  --      8.4238                 8.1862                 8.8222
 IR Inten    --    162.5374                31.0885                55.2314
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     2   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     3   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     4   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     5   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     6   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     7   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     8   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     9   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    10   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    11   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    12   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    13   7     0.00   0.00   0.00     0.01  -0.05  -0.03     0.01  -0.03   0.08
    14   1     0.00   0.00   0.00     0.00   0.00   0.01     0.01   0.00   0.00
    15   1     0.00   0.00   0.00    -0.09   0.38  -0.39    -0.15   0.60  -0.56
    16   1     0.00   0.00   0.00    -0.09   0.32   0.76     0.08  -0.23  -0.49
    17   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    18   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    19   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    20   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    21   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    22   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    23   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    24   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    25   1     0.00  -0.01   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    26   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    27   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    28   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    29   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    30   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    31   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    32  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    33  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    35   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    36   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    37   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    38   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    39   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    40   7    -0.06  -0.04   0.04     0.00   0.00   0.00     0.00   0.00   0.00
    41   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    42   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    43   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    44   1     0.00  -0.01   0.01     0.00   0.00   0.00     0.00   0.00   0.00
    45   1     0.57   0.44   0.03     0.00   0.00   0.00     0.00   0.00   0.00
    46   1     0.20   0.12  -0.65     0.00   0.00   0.00     0.00   0.00   0.00
    47   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                    130                    131                    132
                      A                      A                      A
 Frequencies --   3877.2654              3893.2379              3922.1942
 Red. masses --      1.0652                 1.0653                 1.0446
 Frc consts  --      9.4349                 9.5139                 9.4683
 IR Inten    --    251.8049               242.6658               126.1971
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     2   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     3   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     4   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     5   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     6   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     7   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     8   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     9   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    10   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    11   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    12   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    13   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    14   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    15   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    16   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    18   8     0.03  -0.05   0.02     0.00   0.00   0.00     0.00   0.00   0.00
    19   1    -0.54   0.80  -0.25     0.00   0.00   0.00    -0.01   0.01   0.00
    20   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    21   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    22   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    23   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    24   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    25   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    26   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    27   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    28   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    29   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    30   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    31   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    32  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    33  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    35   8     0.00   0.00   0.00     0.00   0.00   0.00     0.03  -0.01  -0.04
    36   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.37  -0.45   0.40
    37   1     0.00  -0.01   0.00     0.00   0.01   0.00    -0.13   0.67   0.17
    38   1     0.00   0.00   0.00     0.00   0.00   0.00     0.02   0.03   0.01
    39   1     0.00  -0.01   0.00     0.00   0.00   0.00     0.00  -0.03   0.02
    40   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    41   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    42   8     0.00   0.00   0.00     0.05   0.03   0.01     0.00   0.00   0.00
    43   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    44   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    45   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    46   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    47   1     0.00   0.00   0.00    -0.83  -0.54  -0.10     0.01   0.01   0.00
                    133                    134                    135
                      A                      A                      A
 Frequencies --   3931.2555              4007.4711              4016.1072
 Red. masses --      1.0444                 1.0845                 1.0846
 Frc consts  --      9.5102                10.2615                10.3072
 IR Inten    --    125.5060               251.7783               256.1800
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     2   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     3   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     4   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     5   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     6   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     7   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     8   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     9   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    10   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    11   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    12   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    13   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    14   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    15   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    16   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    18   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    19   1     0.00  -0.01   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    20   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    21   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    22   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    23   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    24   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    25   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    26   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    27   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    28   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    29   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    30   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    31   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    32  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    33  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   8    -0.03   0.01  -0.04     0.00   0.00   0.00    -0.02  -0.07   0.01
    35   8     0.00   0.00   0.00    -0.01  -0.07   0.01     0.00   0.00   0.00
    36   1     0.02   0.02  -0.02     0.38   0.42  -0.41     0.00   0.00   0.00
    37   1     0.01  -0.04  -0.01    -0.15   0.67   0.19     0.00   0.00   0.00
    38   1     0.43   0.50   0.24     0.00   0.00   0.00     0.44   0.49   0.26
    39   1     0.07  -0.60   0.37     0.00   0.00   0.00    -0.09   0.59  -0.38
    40   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    41   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    42   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    43   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    44   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    45   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    46   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    47   1    -0.01   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00

 -------------------
 - Thermochemistry -
 -------------------
 Temperature   298.150 Kelvin.  Pressure   1.00000 Atm.
 Atom     1 has atomic number  6 and mass  12.00000
 Atom     2 has atomic number  6 and mass  12.00000
 Atom     3 has atomic number  1 and mass   1.00783
 Atom     4 has atomic number  1 and mass   1.00783
 Atom     5 has atomic number  1 and mass   1.00783
 Atom     6 has atomic number  6 and mass  12.00000
 Atom     7 has atomic number  1 and mass   1.00783
 Atom     8 has atomic number  1 and mass   1.00783
 Atom     9 has atomic number  1 and mass   1.00783
 Atom    10 has atomic number  6 and mass  12.00000
 Atom    11 has atomic number  1 and mass   1.00783
 Atom    12 has atomic number  6 and mass  12.00000
 Atom    13 has atomic number  7 and mass  14.00307
 Atom    14 has atomic number  1 and mass   1.00783
 Atom    15 has atomic number  1 and mass   1.00783
 Atom    16 has atomic number  1 and mass   1.00783
 Atom    17 has atomic number  8 and mass  15.99491
 Atom    18 has atomic number  8 and mass  15.99491
 Atom    19 has atomic number  1 and mass   1.00783
 Atom    20 has atomic number  6 and mass  12.00000
 Atom    21 has atomic number  6 and mass  12.00000
 Atom    22 has atomic number  6 and mass  12.00000
 Atom    23 has atomic number  1 and mass   1.00783
 Atom    24 has atomic number  1 and mass   1.00783
 Atom    25 has atomic number  1 and mass   1.00783
 Atom    26 has atomic number  6 and mass  12.00000
 Atom    27 has atomic number  1 and mass   1.00783
 Atom    28 has atomic number  1 and mass   1.00783
 Atom    29 has atomic number  1 and mass   1.00783
 Atom    30 has atomic number  1 and mass   1.00783
 Atom    31 has atomic number  1 and mass   1.00783
 Atom    32 has atomic number 29 and mass  62.92960
 Atom    33 has atomic number 17 and mass  34.96885
 Atom    34 has atomic number  8 and mass  15.99491
 Atom    35 has atomic number  8 and mass  15.99491
 Atom    36 has atomic number  1 and mass   1.00783
 Atom    37 has atomic number  1 and mass   1.00783
 Atom    38 has atomic number  1 and mass   1.00783
 Atom    39 has atomic number  1 and mass   1.00783
 Atom    40 has atomic number  7 and mass  14.00307
 Atom    41 has atomic number  6 and mass  12.00000
 Atom    42 has atomic number  8 and mass  15.99491
 Atom    43 has atomic number  8 and mass  15.99491
 Atom    44 has atomic number  1 and mass   1.00783
 Atom    45 has atomic number  1 and mass   1.00783
 Atom    46 has atomic number  1 and mass   1.00783
 Atom    47 has atomic number  1 and mass   1.00783
 Molecular mass:   369.08536 amu.
 Principal axes and moments of inertia in atomic units:
                           1         2         3
     Eigenvalues --  3674.59921********************
           X            0.99998   0.00058   0.00557
           Y           -0.00066   0.99990   0.01395
           Z           -0.00556  -0.01395   0.99989
 This molecule is an asymmetric top.
 Rotational symmetry number  1.
 Warning -- assumption of classical behavior for rotation
           may cause significant error
 Rotational temperatures (Kelvin)      0.02357     0.00658     0.00627
 Rotational constants (GHZ):           0.49114     0.13706     0.13058
 Zero-point vibrational energy    1084437.7 (Joules/Mol)
                                  259.18683 (Kcal/Mol)
 Warning -- explicit consideration of  48 degrees of freedom as
           vibrations may cause significant error
 Vibrational temperatures:     26.69    36.43    41.78    62.09    71.66
          (Kelvin)             78.71    86.62    90.64   106.96   114.09
                              131.43   147.09   169.25   192.25   196.47
                              215.25   237.37   256.37   269.61   278.69
                              295.53   318.38   324.03   360.63   387.76
                              388.84   390.33   404.73   426.14   450.85
                              460.51   466.25   485.13   501.98   512.58
                              527.24   570.91   587.87   610.69   649.88
                              662.15   687.12   720.55   753.70   815.66
                              823.08   877.39   887.70   900.58   932.59
                              946.29  1052.50  1067.43  1098.96  1228.93
                             1271.39  1294.73  1324.44  1393.02  1403.71
                             1407.29  1416.06  1453.84  1458.14  1508.93
                             1543.76  1603.53  1614.67  1640.80  1685.39
                             1718.63  1720.53  1736.90  1775.42  1805.65
                             1821.87  1828.07  1858.04  1946.18  1973.30
                             2008.85  2020.21  2040.55  2041.72  2060.87
                             2071.06  2108.32  2109.89  2131.32  2141.25
                             2172.53  2195.34  2200.23  2204.06  2217.67
                             2228.90  2231.37  2241.25  2241.54  2247.75
                             2326.73  2415.88  2431.29  2457.20  2461.06
                             2512.32  2550.28  2680.09  4479.97  4480.43
                             4490.08  4492.01  4505.50  4536.92  4541.89
                             4573.15  4575.29  4584.77  4587.40  4591.00
                             4592.18  4596.28  4598.08  4602.54  4771.08
                             5138.16  5204.01  5224.95  5328.09  5578.51
                             5601.49  5643.16  5656.19  5765.85  5778.28
 
 Zero-point correction=                           0.413041 (Hartree/Particle)
 Thermal correction to Energy=                    0.442029
 Thermal correction to Enthalpy=                  0.442974
 Thermal correction to Gibbs Free Energy=         0.350731
 Sum of electronic and zero-point Energies=          -3057.979695
 Sum of electronic and thermal Energies=             -3057.950706
 Sum of electronic and thermal Enthalpies=           -3057.949762
 Sum of electronic and thermal Free Energies=        -3058.042004
 
                     E (Thermal)             CV                S
                      KCal/Mol        Cal/Mol-Kelvin    Cal/Mol-Kelvin
 Total                  277.378            101.355            194.140
 Electronic               0.000              0.000              1.377
 Translational            0.889              2.981             43.611
 Rotational               0.889              2.981             34.857
 Vibrational            275.600             95.393            114.295
 Vibration     1          0.593              1.986              6.783
 Vibration     2          0.593              1.985              6.166
 Vibration     3          0.593              1.984              5.894
 Vibration     4          0.595              1.980              5.109
 Vibration     5          0.595              1.978              4.825
 Vibration     6          0.596              1.976              4.639
 Vibration     7          0.597              1.973              4.451
 Vibration     8          0.597              1.972              4.361
 Vibration     9          0.599              1.966              4.035
 Vibration    10          0.600              1.963              3.908
 Vibration    11          0.602              1.955              3.631
 Vibration    12          0.604              1.947              3.411
 Vibration    13          0.608              1.935              3.139
 Vibration    14          0.613              1.920              2.893
 Vibration    15          0.614              1.917              2.852
 Vibration    16          0.618              1.903              2.677
 Vibration    17          0.623              1.885              2.492
 Vibration    18          0.629              1.869              2.347
 Vibration    19          0.632              1.857              2.253
 Vibration    20          0.635              1.849              2.192
 Vibration    21          0.640              1.832              2.084
 Vibration    22          0.648              1.809              1.949
 Vibration    23          0.650              1.803              1.917
 Vibration    24          0.663              1.762              1.726
 Vibration    25          0.674              1.729              1.599
 Vibration    26          0.674              1.728              1.595
 Vibration    27          0.675              1.726              1.588
 Vibration    28          0.681              1.708              1.526
 Vibration    29          0.690              1.681              1.438
 Vibration    30          0.701              1.648              1.345
 Vibration    31          0.706              1.635              1.310
 Vibration    32          0.709              1.627              1.290
 Vibration    33          0.718              1.601              1.225
 Vibration    34          0.726              1.578              1.171
 Vibration    35          0.732              1.562              1.138
 Vibration    36          0.739              1.541              1.095
 Vibration    37          0.763              1.477              0.974
 Vibration    38          0.773              1.452              0.932
 Vibration    39          0.786              1.417              0.877
 Vibration    40          0.810              1.357              0.791
 Vibration    41          0.818              1.338              0.765
 Vibration    42          0.834              1.300              0.717
 Vibration    43          0.856              1.248              0.656
 Vibration    44          0.879              1.197              0.601
 Vibration    45          0.923              1.103              0.510
 Vibration    46          0.928              1.092              0.500
 Vibration    47          0.969              1.011              0.433
 Vibration    48          0.977              0.996              0.421
                       Q            Log10(Q)             Ln(Q)
 Total Bot       0.473314-161       -161.324851       -371.464196
 Total V=0       0.457291D+29         28.660192         65.992532
 Vib (Bot)       0.917285-177       -177.037496       -407.643899
 Vib (Bot)    1  0.111658D+02          1.047891          2.412857
 Vib (Bot)    2  0.817904D+01          0.912702          2.101574
 Vib (Bot)    3  0.713111D+01          0.853157          1.964467
 Vib (Bot)    4  0.479343D+01          0.680646          1.567246
 Vib (Bot)    5  0.415043D+01          0.618093          1.423211
 Vib (Bot)    6  0.377676D+01          0.577119          1.328867
 Vib (Bot)    7  0.343003D+01          0.535298          1.232569
 Vib (Bot)    8  0.327659D+01          0.515422          1.186802
 Vib (Bot)    9  0.277267D+01          0.442898          1.019810
 Vib (Bot)   10  0.259737D+01          0.414534          0.954501
 Vib (Bot)   11  0.225016D+01          0.352213          0.811001
 Vib (Bot)   12  0.200664D+01          0.302469          0.696461
 Vib (Bot)   13  0.173815D+01          0.240088          0.552822
 Vib (Bot)   14  0.152429D+01          0.183066          0.421526
 Vib (Bot)   15  0.149043D+01          0.173311          0.399064
 Vib (Bot)   16  0.135551D+01          0.132103          0.304178
 Vib (Bot)   17  0.122351D+01          0.087607          0.201722
 Vib (Bot)   18  0.112790D+01          0.052269          0.120354
 Vib (Bot)   19  0.106905D+01          0.028997          0.066768
 Vib (Bot)   20  0.103184D+01          0.013613          0.031346
 Vib (Bot)   21  0.968716D+00         -0.013804         -0.031784
 Vib (Bot)   22  0.893392D+00         -0.048958         -0.112730
 Vib (Bot)   23  0.876360D+00         -0.057318         -0.131979
 Vib (Bot)   24  0.778416D+00         -0.108788         -0.250494
 Vib (Bot)   25  0.717268D+00         -0.144319         -0.332306
 Vib (Bot)   26  0.715007D+00         -0.145689         -0.335462
 Vib (Bot)   27  0.711897D+00         -0.147583         -0.339822
 Vib (Bot)   28  0.683009D+00         -0.165574         -0.381248
 Vib (Bot)   29  0.643475D+00         -0.191469         -0.440873
 Vib (Bot)   30  0.602257D+00         -0.220218         -0.507071
 Vib (Bot)   31  0.587294D+00         -0.231144         -0.532229
 Vib (Bot)   32  0.578663D+00         -0.237574         -0.547035
 Vib (Bot)   33  0.551673D+00         -0.258318         -0.594800
 Vib (Bot)   34  0.529194D+00         -0.276385         -0.636401
 Vib (Bot)   35  0.515760D+00         -0.287552         -0.662114
 Vib (Bot)   36  0.498019D+00         -0.302754         -0.697118
 Vib (Bot)   37  0.450228D+00         -0.346567         -0.798001
 Vib (Bot)   38  0.433460D+00         -0.363051         -0.835957
 Vib (Bot)   39  0.412278D+00         -0.384810         -0.886057
 Vib (Bot)   40  0.379134D+00         -0.421207         -0.969866
 Vib (Bot)   41  0.369514D+00         -0.432370         -0.995568
 Vib (Bot)   42  0.350926D+00         -0.454784         -1.047180
 Vib (Bot)   43  0.327939D+00         -0.484207         -1.114928
 Vib (Bot)   44  0.307042D+00         -0.512802         -1.180771
 Vib (Bot)   45  0.272307D+00         -0.564940         -1.300823
 Vib (Bot)   46  0.268484D+00         -0.571082         -1.314965
 Vib (Bot)   47  0.242385D+00         -0.615494         -1.417227
 Vib (Bot)   48  0.237780D+00         -0.623824         -1.436408
 Vib (V=0)       0.886232D+13         12.947547         29.812829
 Vib (V=0)    1  0.116770D+02          1.067332          2.457622
 Vib (V=0)    2  0.869430D+01          0.939235          2.162668
 Vib (V=0)    3  0.764862D+01          0.883583          2.034525
 Vib (V=0)    4  0.531944D+01          0.725866          1.671368
 Vib (V=0)    5  0.468043D+01          0.670286          1.543391
 Vib (V=0)    6  0.430971D+01          0.634448          1.460872
 Vib (V=0)    7  0.396628D+01          0.598384          1.377829
 Vib (V=0)    8  0.381452D+01          0.581439          1.338814
 Vib (V=0)    9  0.331739D+01          0.520797          1.199178
 Vib (V=0)   10  0.314506D+01          0.497629          1.145834
 Vib (V=0)   11  0.280504D+01          0.447939          1.031418
 Vib (V=0)   12  0.256799D+01          0.409594          0.943125
 Vib (V=0)   13  0.230864D+01          0.363356          0.836658
 Vib (V=0)   14  0.210420D+01          0.323086          0.743934
 Vib (V=0)   15  0.207206D+01          0.316403          0.728544
 Vib (V=0)   16  0.194479D+01          0.288872          0.665152
 Vib (V=0)   17  0.182173D+01          0.260484          0.599787
 Vib (V=0)   18  0.173375D+01          0.238987          0.550289
 Vib (V=0)   19  0.168020D+01          0.225360          0.518911
 Vib (V=0)   20  0.164660D+01          0.216589          0.498715
 Vib (V=0)   21  0.159014D+01          0.201436          0.463824
 Vib (V=0)   22  0.152379D+01          0.182926          0.421202
 Vib (V=0)   23  0.150896D+01          0.178679          0.411423
 Vib (V=0)   24  0.142517D+01          0.153865          0.354288
 Vib (V=0)   25  0.137434D+01          0.138095          0.317975
 Vib (V=0)   26  0.137249D+01          0.137509          0.316625
 Vib (V=0)   27  0.136994D+01          0.136702          0.314768
 Vib (V=0)   28  0.134646D+01          0.129195          0.297482
 Vib (V=0)   29  0.131490D+01          0.118892          0.273759
 Vib (V=0)   30  0.128276D+01          0.108145          0.249014
 Vib (V=0)   31  0.127131D+01          0.104250          0.240046
 Vib (V=0)   32  0.126476D+01          0.102007          0.234879
 Vib (V=0)   33  0.124454D+01          0.095010          0.218768
 Vib (V=0)   34  0.122804D+01          0.089213          0.205421
 Vib (V=0)   35  0.121834D+01          0.085768          0.197487
 Vib (V=0)   36  0.120571D+01          0.081242          0.187066
 Vib (V=0)   37  0.117283D+01          0.069236          0.159423
 Vib (V=0)   38  0.116173D+01          0.065105          0.149911
 Vib (V=0)   39  0.114805D+01          0.059962          0.138068
 Vib (V=0)   40  0.112749D+01          0.052112          0.119993
 Vib (V=0)   41  0.112172D+01          0.049886          0.114866
 Vib (V=0)   42  0.111086D+01          0.045659          0.105134
 Vib (V=0)   43  0.109795D+01          0.040582          0.093445
 Vib (V=0)   44  0.108675D+01          0.036129          0.083191
 Vib (V=0)   45  0.106934D+01          0.029117          0.067044
 Vib (V=0)   46  0.106752D+01          0.028378          0.065342
 Vib (V=0)   47  0.105565D+01          0.023521          0.054160
 Vib (V=0)   48  0.105366D+01          0.022701          0.052270
 Electronic      0.200000D+01          0.301030          0.693147
 Translational   0.278705D+09          8.445145         19.445666
 Rotational      0.925699D+07          6.966470         16.040889
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000408    0.000005248   -0.000006787
      2        6           0.000000772    0.000003910   -0.000002159
      3        1           0.000000324    0.000004686   -0.000009046
      4        1           0.000000108    0.000003433   -0.000007954
      5        1           0.000001104    0.000008582   -0.000006791
      6        6           0.000000989    0.000004990    0.000001041
      7        1           0.000000557    0.000003403   -0.000000075
      8        1           0.000001124    0.000004217    0.000004669
      9        1           0.000001633    0.000008542    0.000000875
     10        6          -0.000000234   -0.000000854   -0.000001632
     11        1           0.000001184    0.000005600   -0.000000942
     12        6          -0.000001381   -0.000002456   -0.000005649
     13        7          -0.000000112   -0.000001741    0.000002740
     14        1          -0.000000539   -0.000002917   -0.000001764
     15        1           0.000000383    0.000000270    0.000004489
     16        1          -0.000000825   -0.000005159    0.000004573
     17        8          -0.000000737   -0.000002870   -0.000004595
     18        8          -0.000001172   -0.000003535   -0.000008727
     19        1          -0.000001698   -0.000004583   -0.000010843
     20        6          -0.000000784   -0.000003177    0.000000452
     21        6           0.000000460    0.000001092    0.000001468
     22        6           0.000000665    0.000000381    0.000004355
     23        1          -0.000000087   -0.000002544    0.000003904
     24        1           0.000000904    0.000002966    0.000005084
     25        1          -0.000000108   -0.000000740    0.000007843
     26        6           0.000001133    0.000004743    0.000003004
     27        1           0.000000264    0.000002281   -0.000001560
     28        1           0.000001576    0.000007570    0.000003574
     29        1          -0.000003401    0.000006020    0.000000561
     30        1           0.000001032    0.000001124    0.000006481
     31        1          -0.000001126   -0.000005268   -0.000000861
     32       29          -0.000000502   -0.000001814    0.000001380
     33       17           0.000001105   -0.000001071    0.000008856
     34        8          -0.000001148   -0.000008693    0.000001890
     35        8           0.000000861    0.000005316    0.000000697
     36        1           0.000000880    0.000005766    0.000002101
     37        1           0.000005085    0.000004372   -0.000003709
     38        1          -0.000001627   -0.000009844    0.000004409
     39        1          -0.000001979   -0.000010564   -0.000000264
     40        7          -0.000000118   -0.000003477    0.000003283
     41        6          -0.000000261   -0.000003653   -0.000001755
     42        8          -0.000000778   -0.000001533   -0.000007361
     43        8          -0.000001617   -0.000004014   -0.000001984
     44        1          -0.000000125   -0.000000518    0.000004857
     45        1          -0.000000361   -0.000005199    0.000006785
     46        1          -0.000001273   -0.000007410    0.000003680
     47        1          -0.000000559   -0.000000877   -0.000008592
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000010843 RMS     0.000004001
 Red2BG is reusing G-inverse.
 Leave Link  716 at Sat Apr  3 01:22:22 2021, MaxMem=  4294967296 cpu:        18.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l9999.exe)
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 ALTHOUGH J.J. COULD DIAGNOSE THE FAULTS OF AN
 APPARATUS WITH UNCANNY ACCURACY, IT WAS JUST AS
 WELL NOT TO LET HIM HANDLE IT.
   -- GEORGE THOMPSON, ABOUT HIS FATHER
 Job cpu time:       8 days 13 hours 36 minutes 14.0 seconds.
 File lengths (MBytes):  RWF=   4139 Int=      0 D2E=      0 Chk=     59 Scr=      2
 Normal termination of Gaussian 09 at Sat Apr  3 01:22:22 2021.
